(2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone

C21H30N4O — CID 70752038

IUPAC(2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESCCn1nc(C)cc1C(=O)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H30N4O/c1-3-25-20(17-18(2)22-25)21(26)24-14-8-13-23(15-16-24)12-7-11-19-9-5-4-6-10-19/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3
InChIKeyVSABZFWJQQTNEQ-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.99
Rot. Bonds6

About (2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone

(2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70752038) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
PubChem CID70752038
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESCCn1nc(C)cc1C(=O)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H30N4O/c1-3-25-20(17-18(2)22-25)21(26)24-14-8-13-23(15-16-24)12-7-11-19-9-5-4-6-10-19/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3
InChIKeyVSABZFWJQQTNEQ-UHFFFAOYSA-N
XLogP2.99
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (CID 70752038) is (2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is CCn1nc(C)cc1C(=O)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of (2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is VSABZFWJQQTNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-3-25-20(17-18(2)22-25)21(26)24-14-8-13-23(15-16-24)12-7-11-19-9-5-4-6-10-19/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3.
What are the key properties of (2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
(2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 354.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylpyrazol-3-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70752038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).