5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide

C23H24ClN7O — CID 168927597

IUPAC5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(C#Cc2c(Cl)cc(C3CC3)c3c2cnn3C2CC2)nn([C@H]2CCNC2)c1N
InChIInChI=1S/C23H24ClN7O/c24-18-9-16(12-1-2-12)21-17(11-28-30(21)13-3-4-13)15(18)5-6-19-20(23(26)32)22(25)31(29-19)14-7-8-27-10-14/h9,11-14,27H,1-4,7-8,10,25H2,(H2,26,32)/t14-/m0/s1
InChIKeyLLTOWPNLHBOTQZ-AWEZNQCLSA-N
MW449.95 g/mol
LogP2.71
Rot. Bonds4

About 5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 168927597) has the molecular formula C23H24ClN7O and a molecular weight of 449.95 g/mol. Its IUPAC name is 5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID168927597
Molecular FormulaC23H24ClN7O
Molecular Weight449.95 g/mol
Exact Mass449.17
IUPAC Name5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(C#Cc2c(Cl)cc(C3CC3)c3c2cnn3C2CC2)nn([C@H]2CCNC2)c1N
InChIInChI=1S/C23H24ClN7O/c24-18-9-16(12-1-2-12)21-17(11-28-30(21)13-3-4-13)15(18)5-6-19-20(23(26)32)22(25)31(29-19)14-7-8-27-10-14/h9,11-14,27H,1-4,7-8,10,25H2,(H2,26,32)/t14-/m0/s1
InChIKeyLLTOWPNLHBOTQZ-AWEZNQCLSA-N
XLogP2.71
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 168927597) is 5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1c(C#Cc2c(Cl)cc(C3CC3)c3c2cnn3C2CC2)nn([C@H]2CCNC2)c1N.
What is the InChIKey of 5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is LLTOWPNLHBOTQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24ClN7O/c24-18-9-16(12-1-2-12)21-17(11-28-30(21)13-3-4-13)15(18)5-6-19-20(23(26)32)22(25)31(29-19)14-7-8-27-10-14/h9,11-14,27H,1-4,7-8,10,25H2,(H2,26,32)/t14-/m0/s1.
What are the key properties of 5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 449.95 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 168927597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).