N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide

C22H26ClF2N5O3 — CID 15947142

IUPACN-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESCCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C22H26ClF2N5O3/c1-3-4-7-30(14-5-8-29(9-6-14)13(2)31)22(33)19-12-20(28-27-19)26-21(32)15-10-17(24)18(25)11-16(15)23/h10-12,14H,3-9H2,1-2H3,(H2,26,27,28,32)
InChIKeyBBGGTXYNEAOYSV-UHFFFAOYSA-N
MW481.93 g/mol
LogP3.85
Rot. Bonds7

About N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide

N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 15947142) has the molecular formula C22H26ClF2N5O3 and a molecular weight of 481.93 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID15947142
Molecular FormulaC22H26ClF2N5O3
Molecular Weight481.93 g/mol
Exact Mass481.17
IUPAC NameN-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESCCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C22H26ClF2N5O3/c1-3-4-7-30(14-5-8-29(9-6-14)13(2)31)22(33)19-12-20(28-27-19)26-21(32)15-10-17(24)18(25)11-16(15)23/h10-12,14H,3-9H2,1-2H3,(H2,26,27,28,32)
InChIKeyBBGGTXYNEAOYSV-UHFFFAOYSA-N
XLogP3.85
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 15947142) is N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is CCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCN(C(C)=O)CC1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is BBGGTXYNEAOYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N5O3/c1-3-4-7-30(14-5-8-29(9-6-14)13(2)31)22(33)19-12-20(28-27-19)26-21(32)15-10-17(24)18(25)11-16(15)23/h10-12,14H,3-9H2,1-2H3,(H2,26,27,28,32).
What are the key properties of N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 481.93 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-N-butyl-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15947142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).