N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide

C17H22N4O2 — CID 87026220

IUPACN-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H22N4O2/c1-5-7-15(22)18-13-8-6-9-14(10-13)19-17(23)16-11(2)20-21(4)12(16)3/h6,8-10H,5,7H2,1-4H3,(H,18,22)(H,19,23)
InChIKeyGYYOMGBSNMZKMI-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.03
Rot. Bonds5

About N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 87026220) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID87026220
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2c(C)nn(C)c2C)c1
InChIInChI=1S/C17H22N4O2/c1-5-7-15(22)18-13-8-6-9-14(10-13)19-17(23)16-11(2)20-21(4)12(16)3/h6,8-10H,5,7H2,1-4H3,(H,18,22)(H,19,23)
InChIKeyGYYOMGBSNMZKMI-UHFFFAOYSA-N
XLogP3.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114293235
1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
2-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 65345706
N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742889
N-(4-ethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281528
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742269
N-[3-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]amino]phenyl]butanamide
CID 71922693
N-[3-(butanoylamino)phenyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
CID 86840317
1,3,5-trimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 17434709
N-[3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 31518712
N-(3,4-dimethoxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 36763541
2-bromo-N-[3-(butanoylamino)phenyl]-6-chlorobenzamide
CID 53245483

Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 87026220) is N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide is CCCC(=O)Nc1cccc(NC(=O)c2c(C)nn(C)c2C)c1.
What is the InChIKey of N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is GYYOMGBSNMZKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-5-7-15(22)18-13-8-6-9-14(10-13)19-17(23)16-11(2)20-21(4)12(16)3/h6,8-10H,5,7H2,1-4H3,(H,18,22)(H,19,23).
What are the key properties of N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 87026220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).