4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride

C60H63Cl4N15O8 — CID 160988408

About 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride

4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride (PubChem CID 160988408) has the molecular formula C60H63Cl4N15O8 and a molecular weight of 1264.07 g/mol. Its IUPAC name is 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride
• PubChem CID: 160988408
• Molecular Formula: C60H63Cl4N15O8
• Molecular Weight: 1264.07 g/mol
• Exact Mass: 1261.37
• IUPAC Name: 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1-c1cnn(C)c1.C=CC(=O)Nc1ccc(C(=O)O)cc1-c1cnn(C)c1.Cl.Clc1cnc(C[C@@H]2CCNC2)nc1.Cn1cc(-c2cc(C(=O)O)ccc2N)cn1
• InChI: InChI=1S/C23H23ClN6O2.C14H13N3O3.C11H11N3O2.C9H12ClN3.C3H3ClO.ClH/c1-3-22(31)28-20-5-4-16(9-19(20)17-10-27-29(2)14-17)23(32)30-7-6-15(13-30)8-21-25-11-18(24)12-26-21;1-3-13(18)16-12-5-4-9(14(19)20)6-11(12)10-7-15-17(2)8-10;1-14-6-8(5-13-14)9-4-7(11(15)16)2-3-10(9)12;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;1-2-3(4)5;/h3-5,9-12,14-15H,1,6-8,13H2,2H3,(H,28,31);3-8H,1H2,2H3,(H,16,18)(H,19,20);2-6H,12H2,1H3,(H,15,16);5-7,11H,1-4H2;2H,1H2;1H/t15-;;;7-;;/m0..0../s1
• InChIKey: PQASXYSGGPDKSW-ACYRBYKSSA-N
• XLogP: 9.28
• TPSA: 313.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1264.07
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride?

The IUPAC name of 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride (CID 160988408) is 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride.

What is the SMILES notation for 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride?

The canonical SMILES for 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc(Cl)cn3)C2)cc1-c1cnn(C)c1.C=CC(=O)Nc1ccc(C(=O)O)cc1-c1cnn(C)c1.Cl.Clc1cnc(C[C@@H]2CCNC2)nc1.Cn1cc(-c2cc(C(=O)O)ccc2N)cn1.

What is the InChIKey of 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride?

The InChIKey is PQASXYSGGPDKSW-ACYRBYKSSA-N. The full InChI is InChI=1S/C23H23ClN6O2.C14H13N3O3.C11H11N3O2.C9H12ClN3.C3H3ClO.ClH/c1-3-22(31)28-20-5-4-16(9-19(20)17-10-27-29(2)14-17)23(32)30-7-6-15(13-30)8-21-25-11-18(24)12-26-21;1-3-13(18)16-12-5-4-9(14(19)20)6-11(12)10-7-15-17(2)8-10;1-14-6-8(5-13-14)9-4-7(11(15)16)2-3-10(9)12;10-8-5-12-9(13-6-8)3-7-1-2-11-4-7;1-2-3(4)5;/h3-5,9-12,14-15H,1,6-8,13H2,2H3,(H,28,31);3-8H,1H2,2H3,(H,16,18)(H,19,20);2-6H,12H2,1H3,(H,15,16);5-7,11H,1-4H2;2H,1H2;1H/t15-;;;7-;;/m0..0../s1.

What are the key properties of 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride?

4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride has a molecular weight of 1264.07 g/mol, XLogP of 9.28, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(1-methylpyrazol-4-yl)benzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-(1-methylpyrazol-4-yl)-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 160988408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).