N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide

C18H24N4O2 — CID 649210

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide
SMILESCc1c(NC(=O)N2CCCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H24N4O2/c1-14-16(19-18(24)21-12-8-3-4-9-13-21)17(23)22(20(14)2)15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H,19,24)
InChIKeyIYMVKSFWTMCPCX-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.89
Rot. Bonds2

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide (PubChem CID 649210) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide
PubChem CID649210
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide
SMILESCc1c(NC(=O)N2CCCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H24N4O2/c1-14-16(19-18(24)21-12-8-3-4-9-13-21)17(23)22(20(14)2)15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H,19,24)
InChIKeyIYMVKSFWTMCPCX-UHFFFAOYSA-N
XLogP2.89
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Aminopyrine
CID 6009
4-Aminoantipyrine
CID 2151
Methylaminoantipyrine
CID 10618
Ramifenazone
CID 5037
4-Acetylaminoantipyrine
CID 65743
4-(Formylamino)antipyrine
CID 72666
N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(dimethylamino)propanamide
CID 107150
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methylbutanamide
CID 903616
Ramifenazone hydrochloride
CID 83592
1-(2,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)urea
CID 2211632
2-Butenenitrile, 3-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-ylamino)-
CID 5364915
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-phenylurea
CID 735751

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide (CID 649210) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide is Cc1c(NC(=O)N2CCCCCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide?
The InChIKey is IYMVKSFWTMCPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-14-16(19-18(24)21-12-8-3-4-9-13-21)17(23)22(20(14)2)15-10-6-5-7-11-15/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H,19,24).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azepane-1-carboxamide is sourced from PubChem (CID 649210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).