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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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).