N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide

C18H22N4O2 — CID 692153

IUPACN-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1
InChIInChI=1S/C18H22N4O2/c1-14(23)20-17-16(18(24)21-11-7-2-3-8-12-21)13-19-22(17)15-9-5-4-6-10-15/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,20,23)
InChIKeyKNOHJRRUNQQDRV-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.85
Rot. Bonds3

About N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide

N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide (PubChem CID 692153) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide
PubChem CID692153
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1
InChIInChI=1S/C18H22N4O2/c1-14(23)20-17-16(18(24)21-11-7-2-3-8-12-21)13-19-22(17)15-9-5-4-6-10-15/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,20,23)
InChIKeyKNOHJRRUNQQDRV-UHFFFAOYSA-N
XLogP2.85
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide?
The IUPAC name of N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide (CID 692153) is N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide is CC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1.
What is the InChIKey of N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide?
The InChIKey is KNOHJRRUNQQDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-14(23)20-17-16(18(24)21-11-7-2-3-8-12-21)13-19-22(17)15-9-5-4-6-10-15/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,20,23).
What are the key properties of N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide?
N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide has a molecular weight of 326.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonyl)-1-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 692153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).