4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide

C21H23Cl2N5O — CID 155525830

IUPAC4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(-c2c(Cl)cnn2C)cc1C(=O)N[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2N5O/c1-27-12-14(20-17(23)10-25-28(20)2)9-19(27)21(29)26-18-11-24-8-7-16(18)13-3-5-15(22)6-4-13/h3-6,9-10,12,16,18,24H,7-8,11H2,1-2H3,(H,26,29)/t16-,18+/m0/s1
InChIKeyYYYRQABJOAXKCA-FUHWJXTLSA-N
MW432.36 g/mol
LogP3.61
Rot. Bonds4

About 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide

4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 155525830) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID155525830
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(-c2c(Cl)cnn2C)cc1C(=O)N[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2N5O/c1-27-12-14(20-17(23)10-25-28(20)2)9-19(27)21(29)26-18-11-24-8-7-16(18)13-3-5-15(22)6-4-13/h3-6,9-10,12,16,18,24H,7-8,11H2,1-2H3,(H,26,29)/t16-,18+/m0/s1
InChIKeyYYYRQABJOAXKCA-FUHWJXTLSA-N
XLogP3.61
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide (CID 155525830) is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide is Cn1cc(-c2c(Cl)cnn2C)cc1C(=O)N[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is YYYRQABJOAXKCA-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H23Cl2N5O/c1-27-12-14(20-17(23)10-25-28(20)2)9-19(27)21(29)26-18-11-24-8-7-16(18)13-3-5-15(22)6-4-13/h3-6,9-10,12,16,18,24H,7-8,11H2,1-2H3,(H,26,29)/t16-,18+/m0/s1.
What are the key properties of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide?
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 432.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 155525830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).