3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide

C17H23N5O — CID 170042520

IUPAC3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide
SMILESC=C(C)Nc1c(C(N)=O)c(-c2ccc(N)cc2)nn1C(C)(C)C
InChIInChI=1S/C17H23N5O/c1-10(2)20-16-13(15(19)23)14(21-22(16)17(3,4)5)11-6-8-12(18)9-7-11/h6-9,20H,1,18H2,2-5H3,(H2,19,23)
InChIKeyXDKXELRMGFFNGK-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.93
Rot. Bonds4

About 3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide

3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide (PubChem CID 170042520) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide
PubChem CID170042520
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide
SMILESC=C(C)Nc1c(C(N)=O)c(-c2ccc(N)cc2)nn1C(C)(C)C
InChIInChI=1S/C17H23N5O/c1-10(2)20-16-13(15(19)23)14(21-22(16)17(3,4)5)11-6-8-12(18)9-7-11/h6-9,20H,1,18H2,2-5H3,(H2,19,23)
InChIKeyXDKXELRMGFFNGK-UHFFFAOYSA-N
XLogP2.93
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(3-methyl-5-((4-methylphenyl)amino)-1H-pyrazol-1-yl)-1,4-dihydropyrimidin-4-one
CID 135415440
N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 4156919
N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
2-(4-Methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983740
1,7-Dihydro-3,6-dimethyl-1-phenyl-4H-pyrazolo[3,4-b]pyridin-4-one
CID 135403969
3-Methyl-5-phenyl-4,5,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3-trien-8-one
CID 135875704
N1-[1-(tert-butyl)-3-methyl-1H-pyrazol-5-yl]-2-fluorobenzamide
CID 2818808
N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11462332
5-amino-1-(tert-butyl)-3-(naphthalen-2-yl)-1H-pyrazole-4-carboxamide
CID 73670809
5-amino-1-tert-butyl-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)pyrazole-4-carboxamide
CID 76321194
N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)-3-methylbenzamide
CID 135753056
N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 135753057

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide (CID 170042520) is 3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide is C=C(C)Nc1c(C(N)=O)c(-c2ccc(N)cc2)nn1C(C)(C)C.
What is the InChIKey of 3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide?
The InChIKey is XDKXELRMGFFNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-10(2)20-16-13(15(19)23)14(21-22(16)17(3,4)5)11-6-8-12(18)9-7-11/h6-9,20H,1,18H2,2-5H3,(H2,19,23).
What are the key properties of 3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide?
3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide has a molecular weight of 313.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-tert-butyl-5-(prop-1-en-2-ylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 170042520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).