(1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

C22H26N4O — CID 24653748

IUPAC(1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCn1cccc1C1CCCCCN1C(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H26N4O/c1-24-13-8-12-20(24)21-11-6-3-7-14-26(21)22(27)19-15-23-25(17-19)16-18-9-4-2-5-10-18/h2,4-5,8-10,12-13,15,17,21H,3,6-7,11,14,16H2,1H3
InChIKeyCKQJHWJPXYRCFE-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.03
Rot. Bonds4

About (1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

(1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (PubChem CID 24653748) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
PubChem CID24653748
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCn1cccc1C1CCCCCN1C(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H26N4O/c1-24-13-8-12-20(24)21-11-6-3-7-14-26(21)22(27)19-15-23-25(17-19)16-18-9-4-2-5-10-18/h2,4-5,8-10,12-13,15,17,21H,3,6-7,11,14,16H2,1H3
InChIKeyCKQJHWJPXYRCFE-UHFFFAOYSA-N
XLogP4.03
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide
CID 24685063
(1-benzylpyrazol-4-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698614
(1-benzylpyrazol-4-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649968
3-amino-N-[[1-(1-benzylpyrazole-4-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578527
N-benzyl-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 24664542
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 42922929
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 55552266
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 97018716
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The IUPAC name of (1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (CID 24653748) is (1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The canonical SMILES for (1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is Cn1cccc1C1CCCCCN1C(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The InChIKey is CKQJHWJPXYRCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-24-13-8-12-20(24)21-11-6-3-7-14-26(21)22(27)19-15-23-25(17-19)16-18-9-4-2-5-10-18/h2,4-5,8-10,12-13,15,17,21H,3,6-7,11,14,16H2,1H3.
What are the key properties of (1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
(1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone has a molecular weight of 362.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is sourced from PubChem (CID 24653748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).