4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

C15H12ClN5O2 — CID 147844385

IUPAC4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C15H12ClN5O2/c1-21-8-11(6-18-21)19-15-17-7-12(16)13(20-15)9-2-4-10(5-3-9)14(22)23/h2-8H,1H3,(H,22,23)(H,17,19,20)
InChIKeyHTPHSCWMXIKWIJ-UHFFFAOYSA-N
MW329.75 g/mol
LogP2.97
Rot. Bonds4

About 4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (PubChem CID 147844385) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
PubChem CID147844385
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C15H12ClN5O2/c1-21-8-11(6-18-21)19-15-17-7-12(16)13(20-15)9-2-4-10(5-3-9)14(22)23/h2-8H,1H3,(H,22,23)(H,17,19,20)
InChIKeyHTPHSCWMXIKWIJ-UHFFFAOYSA-N
XLogP2.97
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate
CID 166101779
4-(3-Chloro-5-imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978687
3-(2-Amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylic acid
CID 164626041
Methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate
CID 166101497
4-[2-[(3-Chlorophenyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453828
4-[6-(Propylamino) imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 59379856
US11352340, Example 35
CID 129315799
4-[1-(6-Chloro-4-methyl-3-pyridinyl)triazol-4-yl]benzoic acid
CID 162648313
4-[1-(6-Anilino-3-pyridinyl)triazol-4-yl]benzoic acid
CID 162650762
4-[1-[6-(Methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162665264
4-[1-[6-(Propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162671634
4-[1-(4-Chloro-3-pyridinyl)triazol-4-yl]benzoic acid
CID 162675844

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (CID 147844385) is 4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is Cn1cc(Nc2ncc(Cl)c(-c3ccc(C(=O)O)cc3)n2)cn1.
What is the InChIKey of 4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is HTPHSCWMXIKWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c1-21-8-11(6-18-21)19-15-17-7-12(16)13(20-15)9-2-4-10(5-3-9)14(22)23/h2-8H,1H3,(H,22,23)(H,17,19,20).
What are the key properties of 4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 329.75 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 147844385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).