5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide

C16H11F2N5O — CID 162381934

IUPAC5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESCNc1n[nH]c(C#Cc2cc3ncc(F)cc3cc2F)c1C(N)=O
InChIInChI=1S/C16H11F2N5O/c1-20-16-14(15(19)24)12(22-23-16)3-2-8-6-13-9(5-11(8)18)4-10(17)7-21-13/h4-7H,1H3,(H2,19,24)(H2,20,22,23)
InChIKeyMSDOHLFUJHHQHV-UHFFFAOYSA-N
MW327.29 g/mol
LogP1.78
Rot. Bonds2

About 5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide

5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide (PubChem CID 162381934) has the molecular formula C16H11F2N5O and a molecular weight of 327.29 g/mol. Its IUPAC name is 5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
PubChem CID162381934
Molecular FormulaC16H11F2N5O
Molecular Weight327.29 g/mol
Exact Mass327.09
IUPAC Name5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESCNc1n[nH]c(C#Cc2cc3ncc(F)cc3cc2F)c1C(N)=O
InChIInChI=1S/C16H11F2N5O/c1-20-16-14(15(19)24)12(22-23-16)3-2-8-6-13-9(5-11(8)18)4-10(17)7-21-13/h4-7H,1H3,(H2,19,24)(H2,20,22,23)
InChIKeyMSDOHLFUJHHQHV-UHFFFAOYSA-N
XLogP1.78
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide (CID 162381934) is 5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide is CNc1n[nH]c(C#Cc2cc3ncc(F)cc3cc2F)c1C(N)=O.
What is the InChIKey of 5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is MSDOHLFUJHHQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O/c1-20-16-14(15(19)24)12(22-23-16)3-2-8-6-13-9(5-11(8)18)4-10(17)7-21-13/h4-7H,1H3,(H2,19,24)(H2,20,22,23).
What are the key properties of 5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 327.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,6-difluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 162381934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).