3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one

C26H28ClN7O2 — CID 168927616

IUPAC3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.NC(=O)c1c(N)n[nH]c1C#Cc1c(Cl)cc(C2CC2)c2c1cnn2C1CC1
InChIInChI=1S/C19H17ClN6O.C7H11NO/c20-14-7-12(9-1-2-9)17-13(8-23-26(17)10-3-4-10)11(14)5-6-15-16(19(22)27)18(21)25-24-15;1-2-7(9)8-5-3-4-6-8/h7-10H,1-4H2,(H2,22,27)(H3,21,24,25);2H,1,3-6H2
InChIKeyHBUVFUKFQUMEIB-UHFFFAOYSA-N
MW506.01 g/mol
LogP3.50
Rot. Bonds4

About 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one

3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 168927616) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID168927616
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC Name3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.NC(=O)c1c(N)n[nH]c1C#Cc1c(Cl)cc(C2CC2)c2c1cnn2C1CC1
InChIInChI=1S/C19H17ClN6O.C7H11NO/c20-14-7-12(9-1-2-9)17-13(8-23-26(17)10-3-4-10)11(14)5-6-15-16(19(22)27)18(21)25-24-15;1-2-7(9)8-5-3-4-6-8/h7-10H,1-4H2,(H2,22,27)(H3,21,24,25);2H,1,3-6H2
InChIKeyHBUVFUKFQUMEIB-UHFFFAOYSA-N
XLogP3.50
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one (CID 168927616) is 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.NC(=O)c1c(N)n[nH]c1C#Cc1c(Cl)cc(C2CC2)c2c1cnn2C1CC1.
What is the InChIKey of 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is HBUVFUKFQUMEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O.C7H11NO/c20-14-7-12(9-1-2-9)17-13(8-23-26(17)10-3-4-10)11(14)5-6-15-16(19(22)27)18(21)25-24-15;1-2-7(9)8-5-3-4-6-8/h7-10H,1-4H2,(H2,22,27)(H3,21,24,25);2H,1,3-6H2.
What are the key properties of 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 506.01 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 168927616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).