5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide

C21H20ClN7O — CID 168927574

IUPAC5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(C#Cc2cc3nncc(C4CC4)c3cc2Cl)nn([C@H]2CCNC2)c1N
InChIInChI=1S/C21H20ClN7O/c22-16-8-14-15(11-1-2-11)10-26-27-18(14)7-12(16)3-4-17-19(21(24)30)20(23)29(28-17)13-5-6-25-9-13/h7-8,10-11,13,25H,1-2,5-6,9,23H2,(H2,24,30)/t13-/m0/s1
InChIKeyUKNPIRCDWQNZFT-ZDUSSCGKSA-N
MW421.89 g/mol
LogP1.97
Rot. Bonds3

About 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 168927574) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID168927574
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC Name5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(C#Cc2cc3nncc(C4CC4)c3cc2Cl)nn([C@H]2CCNC2)c1N
InChIInChI=1S/C21H20ClN7O/c22-16-8-14-15(11-1-2-11)10-26-27-18(14)7-12(16)3-4-17-19(21(24)30)20(23)29(28-17)13-5-6-25-9-13/h7-8,10-11,13,25H,1-2,5-6,9,23H2,(H2,24,30)/t13-/m0/s1
InChIKeyUKNPIRCDWQNZFT-ZDUSSCGKSA-N
XLogP1.97
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 51.97
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-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 168927574) is 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1c(C#Cc2cc3nncc(C4CC4)c3cc2Cl)nn([C@H]2CCNC2)c1N.
What is the InChIKey of 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is UKNPIRCDWQNZFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20ClN7O/c22-16-8-14-15(11-1-2-11)10-26-27-18(14)7-12(16)3-4-17-19(21(24)30)20(23)29(28-17)13-5-6-25-9-13/h7-8,10-11,13,25H,1-2,5-6,9,23H2,(H2,24,30)/t13-/m0/s1.
What are the key properties of 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 168927574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).