(3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide

C15H24ClN5O2 — CID 165421933

IUPAC(3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCCn2cc(Cl)cn2)C1
InChIInChI=1S/C15H24ClN5O2/c1-11(22)20-8-12(3-4-14(17)10-20)15(23)18-5-2-6-21-9-13(16)7-19-21/h7,9,12,14H,2-6,8,10,17H2,1H3,(H,18,23)/t12-,14+/m1/s1
InChIKeyRCUBESVEZULYOF-OCCSQVGLSA-N
MW341.84 g/mol
LogP0.63
Rot. Bonds5

About (3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide

(3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide (PubChem CID 165421933) has the molecular formula C15H24ClN5O2 and a molecular weight of 341.84 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide
PubChem CID165421933
Molecular FormulaC15H24ClN5O2
Molecular Weight341.84 g/mol
Exact Mass341.16
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCCn2cc(Cl)cn2)C1
InChIInChI=1S/C15H24ClN5O2/c1-11(22)20-8-12(3-4-14(17)10-20)15(23)18-5-2-6-21-9-13(16)7-19-21/h7,9,12,14H,2-6,8,10,17H2,1H3,(H,18,23)/t12-,14+/m1/s1
InChIKeyRCUBESVEZULYOF-OCCSQVGLSA-N
XLogP0.63
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropanecarboxamide
CID 19330222
cis-(1R,3S)-3-amino-N-[2-(4-chloropyrazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 133120673
3-N-[3-(4-chloropyrazol-1-yl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 72892139
N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19331985
2-(4-chloropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19538607
(3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide
CID 165425694
4-amino-N-[2-(4-methylpyrazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 114130686
(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride
CID 166599061
(3R,6S)-1-acetyl-6-amino-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]azepane-3-carboxamide;hydrochloride
CID 166600310
2-(4-chlorophenyl)-N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 19330296
(3R)-N-[3-(4-chloropyrazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125170570
(3S)-1-N,1-N-dimethyl-3-N-[3-(4-methylpyrazol-1-yl)propyl]piperidine-1,3-dicarboxamide
CID 97193249

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide (CID 165421933) is (3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCCn2cc(Cl)cn2)C1.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide?
The InChIKey is RCUBESVEZULYOF-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H24ClN5O2/c1-11(22)20-8-12(3-4-14(17)10-20)15(23)18-5-2-6-21-9-13(16)7-19-21/h7,9,12,14H,2-6,8,10,17H2,1H3,(H,18,23)/t12-,14+/m1/s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide?
(3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide has a molecular weight of 341.84 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-[3-(4-chloropyrazol-1-yl)propyl]azepane-3-carboxamide is sourced from PubChem (CID 165421933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).