[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

C19H24N4O2 — CID 36637274

IUPAC[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cnn(C)c3C)CC2)c1
InChIInChI=1S/C19H24N4O2/c1-14-6-4-7-16(12-14)18(24)22-8-5-9-23(11-10-22)19(25)17-13-20-21(3)15(17)2/h4,6-7,12-13H,5,8-11H2,1-3H3
InChIKeyFPMBWSGZKDHZNA-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.03
Rot. Bonds2

About [4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 36637274) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID36637274
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cnn(C)c3C)CC2)c1
InChIInChI=1S/C19H24N4O2/c1-14-6-4-7-16(12-14)18(24)22-8-5-9-23(11-10-22)19(25)17-13-20-21(3)15(17)2/h4,6-7,12-13H,5,8-11H2,1-3H3
InChIKeyFPMBWSGZKDHZNA-UHFFFAOYSA-N
XLogP2.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808039
(1,5-dimethylpyrazol-4-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19478078
[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 4776530
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
cyclopentyl-[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 135112462
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 87015397
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
(1,5-dimethylpyrazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 51309247
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250

Frequently Asked Questions

What is the IUPAC name of [4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (CID 36637274) is [4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3cnn(C)c3C)CC2)c1.
What is the InChIKey of [4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is FPMBWSGZKDHZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-14-6-4-7-16(12-14)18(24)22-8-5-9-23(11-10-22)19(25)17-13-20-21(3)15(17)2/h4,6-7,12-13H,5,8-11H2,1-3H3.
What are the key properties of [4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 340.43 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 36637274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).