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

C24H22ClN7O2 — CID 168927548

IUPAC5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4nncc(C5CC5)c4cc3Cl)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H22ClN7O2/c1-2-21(33)31-8-7-15(12-31)32-23(26)22(24(27)34)19(30-32)6-5-14-9-20-16(10-18(14)25)17(11-28-29-20)13-3-4-13/h2,9-11,13,15H,1,3-4,7-8,12,26H2,(H2,27,34)/t15-/m0/s1
InChIKeyHEJLCLDUMJCPQX-HNNXBMFYSA-N
MW475.94 g/mol
LogP2.40
Rot. Bonds4

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

5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 168927548) has the molecular formula C24H22ClN7O2 and a molecular weight of 475.94 g/mol. Its IUPAC name is 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID168927548
Molecular FormulaC24H22ClN7O2
Molecular Weight475.94 g/mol
Exact Mass475.15
IUPAC Name5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4nncc(C5CC5)c4cc3Cl)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H22ClN7O2/c1-2-21(33)31-8-7-15(12-31)32-23(26)22(24(27)34)19(30-32)6-5-14-9-20-16(10-18(14)25)17(11-28-29-20)13-3-4-13/h2,9-11,13,15H,1,3-4,7-8,12,26H2,(H2,27,34)/t15-/m0/s1
InChIKeyHEJLCLDUMJCPQX-HNNXBMFYSA-N
XLogP2.40
TPSA133.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 168927548) is 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4nncc(C5CC5)c4cc3Cl)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is HEJLCLDUMJCPQX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22ClN7O2/c1-2-21(33)31-8-7-15(12-31)32-23(26)22(24(27)34)19(30-32)6-5-14-9-20-16(10-18(14)25)17(11-28-29-20)13-3-4-13/h2,9-11,13,15H,1,3-4,7-8,12,26H2,(H2,27,34)/t15-/m0/s1.
What are the key properties of 5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[2-(6-chloro-4-cyclopropylcinnolin-7-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 475.94 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 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)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 168927548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).