[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C21H32N6O — CID 126769377

IUPAC[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)Cn1ncc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)c1C1CC1
InChIInChI=1S/C21H32N6O/c1-16(2)13-27-20(18-5-6-18)19(12-23-27)21(28)26-8-4-7-25(9-10-26)15-17-11-22-24(3)14-17/h11-12,14,16,18H,4-10,13,15H2,1-3H3
InChIKeyLGFCEWLZWIONRG-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.50
Rot. Bonds6

About [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 126769377) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID126769377
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)Cn1ncc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)c1C1CC1
InChIInChI=1S/C21H32N6O/c1-16(2)13-27-20(18-5-6-18)19(12-23-27)21(28)26-8-4-7-25(9-10-26)15-17-11-22-24(3)14-17/h11-12,14,16,18H,4-10,13,15H2,1-3H3
InChIKeyLGFCEWLZWIONRG-UHFFFAOYSA-N
XLogP2.50
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 126768461
[4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 126768545
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441460
1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 99785397
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 136528671
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137338007
(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905502
(2R)-2-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119902960
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-(1,4-diazabicyclo[3.2.1]octan-4-yl)methanone
CID 138035787
1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
CID 136527734
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 126769377) is [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is CC(C)Cn1ncc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)c1C1CC1.
What is the InChIKey of [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LGFCEWLZWIONRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-16(2)13-27-20(18-5-6-18)19(12-23-27)21(28)26-8-4-7-25(9-10-26)15-17-11-22-24(3)14-17/h11-12,14,16,18H,4-10,13,15H2,1-3H3.
What are the key properties of [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 384.53 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 126769377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).