4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide

C18H25N5O — CID 86800393

IUPAC4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2ccnn2CCc2ccccc2)CC1
InChIInChI=1S/C18H25N5O/c1-21-11-5-12-22(15-14-21)18(24)20-17-8-10-19-23(17)13-9-16-6-3-2-4-7-16/h2-4,6-8,10H,5,9,11-15H2,1H3,(H,20,24)
InChIKeyUPGBXDCTCLBGHO-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.30
Rot. Bonds4

About 4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide

4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 86800393) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID86800393
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2ccnn2CCc2ccccc2)CC1
InChIInChI=1S/C18H25N5O/c1-21-11-5-12-22(15-14-21)18(24)20-17-8-10-19-23(17)13-9-16-6-3-2-4-7-16/h2-4,6-8,10H,5,9,11-15H2,1H3,(H,20,24)
InChIKeyUPGBXDCTCLBGHO-UHFFFAOYSA-N
XLogP2.30
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[2-(2-phenylethyl)pyrazol-3-yl]propanamide
CID 119282442
2-hydroxy-N-[2-(2-phenylethyl)pyrazol-3-yl]cyclopentane-1-carboxamide
CID 110014410
N-[2-(2-phenylethyl)pyrazol-3-yl]-2-prop-2-enylsulfanylacetamide
CID 51103469
4-amino-N-[2-(2-phenylethyl)pyrazol-3-yl]pentanamide
CID 120559913
2-hydroxy-2-phenyl-N-[2-(2-phenylethyl)pyrazol-3-yl]acetamide
CID 111432601
4-(methylamino)-N-[2-(2-phenylethyl)pyrazol-3-yl]butanamide;hydrochloride
CID 119710915
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
CID 139008438
N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68992823
9-amino-N-[2-(2-phenylethyl)pyrazol-3-yl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120988251
N-[2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 119710942
N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 72939718

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide (CID 86800393) is 4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)Nc2ccnn2CCc2ccccc2)CC1.
What is the InChIKey of 4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is UPGBXDCTCLBGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-21-11-5-12-22(15-14-21)18(24)20-17-8-10-19-23(17)13-9-16-6-3-2-4-7-16/h2-4,6-8,10H,5,9,11-15H2,1H3,(H,20,24).
What are the key properties of 4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide?
4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2-phenylethyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86800393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).