3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide

C25H35ClN6O2 — CID 44579694

IUPAC3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2ccccc2Cl)n[nH]c1C(=O)NCCC1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C25H35ClN6O2/c1-17-22(29-30-23(17)28-24(33)20-5-3-4-6-21(20)26)25(34)27-12-7-18-8-15-32(16-9-18)19-10-13-31(2)14-11-19/h3-6,18-19H,7-16H2,1-2H3,(H,27,34)(H2,28,29,30,33)
InChIKeyMIUCCHAKGXRSPS-UHFFFAOYSA-N
MW487.05 g/mol
LogP3.55
Rot. Bonds7

About 3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide

3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 44579694) has the molecular formula C25H35ClN6O2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID44579694
Molecular FormulaC25H35ClN6O2
Molecular Weight487.05 g/mol
Exact Mass486.25
IUPAC Name3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2ccccc2Cl)n[nH]c1C(=O)NCCC1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C25H35ClN6O2/c1-17-22(29-30-23(17)28-24(33)20-5-3-4-6-21(20)26)25(34)27-12-7-18-8-15-32(16-9-18)19-10-13-31(2)14-11-19/h3-6,18-19H,7-16H2,1-2H3,(H,27,34)(H2,28,29,30,33)
InChIKeyMIUCCHAKGXRSPS-UHFFFAOYSA-N
XLogP3.55
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.05
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide (CID 44579694) is 3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide is Cc1c(NC(=O)c2ccccc2Cl)n[nH]c1C(=O)NCCC1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is MIUCCHAKGXRSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN6O2/c1-17-22(29-30-23(17)28-24(33)20-5-3-4-6-21(20)26)25(34)27-12-7-18-8-15-32(16-9-18)19-10-13-31(2)14-11-19/h3-6,18-19H,7-16H2,1-2H3,(H,27,34)(H2,28,29,30,33).
What are the key properties of 3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide?
3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 487.05 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 44579694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).