5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide

C17H25N7O — CID 86701873

IUPAC5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide
SMILESCC(C)N1CCN(c2ccc(Nc3n[nH]c(N)c3C(N)=O)cc2)CC1
InChIInChI=1S/C17H25N7O/c1-11(2)23-7-9-24(10-8-23)13-5-3-12(4-6-13)20-17-14(16(19)25)15(18)21-22-17/h3-6,11H,7-10H2,1-2H3,(H2,19,25)(H4,18,20,21,22)
InChIKeySOVYCRPYNQLIIU-UHFFFAOYSA-N
MW343.44 g/mol
LogP1.36
Rot. Bonds5

About 5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide

5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide (PubChem CID 86701873) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide
PubChem CID86701873
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide
SMILESCC(C)N1CCN(c2ccc(Nc3n[nH]c(N)c3C(N)=O)cc2)CC1
InChIInChI=1S/C17H25N7O/c1-11(2)23-7-9-24(10-8-23)13-5-3-12(4-6-13)20-17-14(16(19)25)15(18)21-22-17/h3-6,11H,7-10H2,1-2H3,(H2,19,25)(H4,18,20,21,22)
InChIKeySOVYCRPYNQLIIU-UHFFFAOYSA-N
XLogP1.36
TPSA116.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide (CID 86701873) is 5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide is CC(C)N1CCN(c2ccc(Nc3n[nH]c(N)c3C(N)=O)cc2)CC1.
What is the InChIKey of 5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is SOVYCRPYNQLIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-11(2)23-7-9-24(10-8-23)13-5-3-12(4-6-13)20-17-14(16(19)25)15(18)21-22-17/h3-6,11H,7-10H2,1-2H3,(H2,19,25)(H4,18,20,21,22).
What are the key properties of 5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 343.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 86701873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).