[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone

C25H31N5O — CID 46445625

IUPAC[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCc1ccc(CN2CCCN(C(=O)c3cnn(-c4ccccn4)c3C(C)C)CC2)cc1
InChIInChI=1S/C25H31N5O/c1-19(2)24-22(17-27-30(24)23-7-4-5-12-26-23)25(31)29-14-6-13-28(15-16-29)18-21-10-8-20(3)9-11-21/h4-5,7-12,17,19H,6,13-16,18H2,1-3H3
InChIKeyLKHYGAQNOGPUBX-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.05
Rot. Bonds5

About [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone

[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone (PubChem CID 46445625) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
PubChem CID46445625
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCc1ccc(CN2CCCN(C(=O)c3cnn(-c4ccccn4)c3C(C)C)CC2)cc1
InChIInChI=1S/C25H31N5O/c1-19(2)24-22(17-27-30(24)23-7-4-5-12-26-23)25(31)29-14-6-13-28(15-16-29)18-21-10-8-20(3)9-11-21/h4-5,7-12,17,19H,6,13-16,18H2,1-3H3
InChIKeyLKHYGAQNOGPUBX-UHFFFAOYSA-N
XLogP4.05
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 46427084
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 56572262
2-(4-fluorophenyl)-1-[4-(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)piperazin-1-yl]ethanone
CID 46433118
(4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 21105184
N-cyclohexyl-4-(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)piperazine-1-carboxamide
CID 55651023
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
[4-(2-ethoxyphenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 43070211
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 55604027
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 38035639
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 30951385
N-[1-(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 38040355

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone (CID 46445625) is [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone is Cc1ccc(CN2CCCN(C(=O)c3cnn(-c4ccccn4)c3C(C)C)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The InChIKey is LKHYGAQNOGPUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-19(2)24-22(17-27-30(24)23-7-4-5-12-26-23)25(31)29-14-6-13-28(15-16-29)18-21-10-8-20(3)9-11-21/h4-5,7-12,17,19H,6,13-16,18H2,1-3H3.
What are the key properties of [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone has a molecular weight of 417.56 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 46445625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).