N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide

C15H25ClN4O — CID 74231005

IUPACN-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC(C)(C)CN2CCCCCC2)n1
InChIInChI=1S/C15H25ClN4O/c1-15(2,11-20-8-6-4-5-7-9-20)17-14(21)13-12(16)10-19(3)18-13/h10H,4-9,11H2,1-3H3,(H,17,21)
InChIKeyQDHHPJYNYTYZRH-UHFFFAOYSA-N
MW312.85 g/mol
LogP2.46
Rot. Bonds4

About N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide

N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide (PubChem CID 74231005) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide
PubChem CID74231005
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC NameN-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC(C)(C)CN2CCCCCC2)n1
InChIInChI=1S/C15H25ClN4O/c1-15(2,11-20-8-6-4-5-7-9-20)17-14(21)13-12(16)10-19(3)18-13/h10H,4-9,11H2,1-3H3,(H,17,21)
InChIKeyQDHHPJYNYTYZRH-UHFFFAOYSA-N
XLogP2.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide (CID 74231005) is N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)NC(C)(C)CN2CCCCCC2)n1.
What is the InChIKey of N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide?
The InChIKey is QDHHPJYNYTYZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O/c1-15(2,11-20-8-6-4-5-7-9-20)17-14(21)13-12(16)10-19(3)18-13/h10H,4-9,11H2,1-3H3,(H,17,21).
What are the key properties of N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide?
N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide has a molecular weight of 312.85 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-4-chloro-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 74231005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).