3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one

C24H28ClN7O2 — CID 168927929

IUPAC3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.N/C=C(\c1cc(Cl)c(C#Cc2[nH]nc(N)c2C(N)=O)cc1N)C1CC1
InChIInChI=1S/C17H17ClN6O.C7H11NO/c18-12-6-10(11(7-19)8-1-2-8)13(20)5-9(12)3-4-14-15(17(22)25)16(21)24-23-14;1-2-7(9)8-5-3-4-6-8/h5-8H,1-2,19-20H2,(H2,22,25)(H3,21,23,24);2H,1,3-6H2/b11-7-;
InChIKeyXLUHSFIZTBWELL-AJULUCINSA-N
MW481.99 g/mol
LogP2.23
Rot. Bonds4

About 3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one

3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 168927929) has the molecular formula C24H28ClN7O2 and a molecular weight of 481.99 g/mol. Its IUPAC name is 3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID168927929
Molecular FormulaC24H28ClN7O2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Name3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.N/C=C(\c1cc(Cl)c(C#Cc2[nH]nc(N)c2C(N)=O)cc1N)C1CC1
InChIInChI=1S/C17H17ClN6O.C7H11NO/c18-12-6-10(11(7-19)8-1-2-8)13(20)5-9(12)3-4-14-15(17(22)25)16(21)24-23-14;1-2-7(9)8-5-3-4-6-8/h5-8H,1-2,19-20H2,(H2,22,25)(H3,21,23,24);2H,1,3-6H2/b11-7-;
InChIKeyXLUHSFIZTBWELL-AJULUCINSA-N
XLogP2.23
TPSA170.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one (CID 168927929) is 3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.N/C=C(\c1cc(Cl)c(C#Cc2[nH]nc(N)c2C(N)=O)cc1N)C1CC1.
What is the InChIKey of 3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is XLUHSFIZTBWELL-AJULUCINSA-N. The full InChI is InChI=1S/C17H17ClN6O.C7H11NO/c18-12-6-10(11(7-19)8-1-2-8)13(20)5-9(12)3-4-14-15(17(22)25)16(21)24-23-14;1-2-7(9)8-5-3-4-6-8/h5-8H,1-2,19-20H2,(H2,22,25)(H3,21,23,24);2H,1,3-6H2/b11-7-;.
What are the key properties of 3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 481.99 g/mol, XLogP of 2.23, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-[5-amino-4-[(Z)-2-amino-1-cyclopropylethenyl]-2-chlorophenyl]ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 168927929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).