N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide

C19H29ClN4O2 — CID 154874837

IUPACN-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide
SMILESO=C(CCl)NCC1CCCCC1NC(=O)c1ccn(C2CCCCC2)n1
InChIInChI=1S/C19H29ClN4O2/c20-12-18(25)21-13-14-6-4-5-9-16(14)22-19(26)17-10-11-24(23-17)15-7-2-1-3-8-15/h10-11,14-16H,1-9,12-13H2,(H,21,25)(H,22,26)
InChIKeyBUZBMWKYGPUHGA-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.03
Rot. Bonds6

About N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide

N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide (PubChem CID 154874837) has the molecular formula C19H29ClN4O2 and a molecular weight of 380.92 g/mol. Its IUPAC name is N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide
PubChem CID154874837
Molecular FormulaC19H29ClN4O2
Molecular Weight380.92 g/mol
Exact Mass380.20
IUPAC NameN-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide
SMILESO=C(CCl)NCC1CCCCC1NC(=O)c1ccn(C2CCCCC2)n1
InChIInChI=1S/C19H29ClN4O2/c20-12-18(25)21-13-14-6-4-5-9-16(14)22-19(26)17-10-11-24(23-17)15-7-2-1-3-8-15/h10-11,14-16H,1-9,12-13H2,(H,21,25)(H,22,26)
InChIKeyBUZBMWKYGPUHGA-UHFFFAOYSA-N
XLogP3.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide (CID 154874837) is N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide is O=C(CCl)NCC1CCCCC1NC(=O)c1ccn(C2CCCCC2)n1.
What is the InChIKey of N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide?
The InChIKey is BUZBMWKYGPUHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2/c20-12-18(25)21-13-14-6-4-5-9-16(14)22-19(26)17-10-11-24(23-17)15-7-2-1-3-8-15/h10-11,14-16H,1-9,12-13H2,(H,21,25)(H,22,26).
What are the key properties of N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide?
N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide has a molecular weight of 380.92 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-chloroacetyl)amino]methyl]cyclohexyl]-1-cyclohexylpyrazole-3-carboxamide is sourced from PubChem (CID 154874837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).