2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C13H21ClN6O2 — CID 77079066

IUPAC2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2[nH]nc(N)c2Cl)CC1
InChIInChI=1S/C13H21ClN6O2/c1-18(2)9(21)8-19-4-3-5-20(7-6-19)13(22)11-10(14)12(15)17-16-11/h3-8H2,1-2H3,(H3,15,16,17)
InChIKeyRJZHXTMNMTYULE-UHFFFAOYSA-N
MW328.80 g/mol
LogP-0.12
Rot. Bonds3

About 2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 77079066) has the molecular formula C13H21ClN6O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID77079066
Molecular FormulaC13H21ClN6O2
Molecular Weight328.80 g/mol
Exact Mass328.14
IUPAC Name2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2[nH]nc(N)c2Cl)CC1
InChIInChI=1S/C13H21ClN6O2/c1-18(2)9(21)8-19-4-3-5-20(7-6-19)13(22)11-10(14)12(15)17-16-11/h3-8H2,1-2H3,(H3,15,16,17)
InChIKeyRJZHXTMNMTYULE-UHFFFAOYSA-N
XLogP-0.12
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 77079066) is 2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(C(=O)c2[nH]nc(N)c2Cl)CC1.
What is the InChIKey of 2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is RJZHXTMNMTYULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN6O2/c1-18(2)9(21)8-19-4-3-5-20(7-6-19)13(22)11-10(14)12(15)17-16-11/h3-8H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 328.80 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 77079066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).