(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C22H27N7O — CID 86905502

IUPAC(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCn1cc(CN2CCCN(C(=O)c3nc(C4CC4)n(-c4ccccc4)n3)CC2)cn1
InChIInChI=1S/C22H27N7O/c1-26-15-17(14-23-26)16-27-10-5-11-28(13-12-27)22(30)20-24-21(18-8-9-18)29(25-20)19-6-3-2-4-7-19/h2-4,6-7,14-15,18H,5,8-13,16H2,1H3
InChIKeyDVZWQOWVJZLETF-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.23
Rot. Bonds5

About (5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 86905502) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is (5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID86905502
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCn1cc(CN2CCCN(C(=O)c3nc(C4CC4)n(-c4ccccc4)n3)CC2)cn1
InChIInChI=1S/C22H27N7O/c1-26-15-17(14-23-26)16-27-10-5-11-28(13-12-27)22(30)20-24-21(18-8-9-18)29(25-20)19-6-3-2-4-7-19/h2-4,6-7,14-15,18H,5,8-13,16H2,1H3
InChIKeyDVZWQOWVJZLETF-UHFFFAOYSA-N
XLogP2.23
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42880815
(4-tert-butylazepan-1-yl)-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 86961357
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137338007
1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 99785397
(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 136528671
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 126769377
(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 86946887
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 95157198
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 86905499

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 86905502) is (5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is Cn1cc(CN2CCCN(C(=O)c3nc(C4CC4)n(-c4ccccc4)n3)CC2)cn1.
What is the InChIKey of (5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is DVZWQOWVJZLETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-26-15-17(14-23-26)16-27-10-5-11-28(13-12-27)22(30)20-24-21(18-8-9-18)29(25-20)19-6-3-2-4-7-19/h2-4,6-7,14-15,18H,5,8-13,16H2,1H3.
What are the key properties of (5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 405.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86905502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).