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

C19H16FN5O — CID 168927711

IUPAC5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESCNc1n[nH]c(C#Cc2cc3nccc(C4CC4)c3cc2F)c1C(N)=O
InChIInChI=1S/C19H16FN5O/c1-22-19-17(18(21)26)15(24-25-19)5-4-11-8-16-13(9-14(11)20)12(6-7-23-16)10-2-3-10/h6-10H,2-3H2,1H3,(H2,21,26)(H2,22,24,25)
InChIKeyDAVCNVCFBHLWSI-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.51
Rot. Bonds3

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

5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide (PubChem CID 168927711) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
PubChem CID168927711
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESCNc1n[nH]c(C#Cc2cc3nccc(C4CC4)c3cc2F)c1C(N)=O
InChIInChI=1S/C19H16FN5O/c1-22-19-17(18(21)26)15(24-25-19)5-4-11-8-16-13(9-14(11)20)12(6-7-23-16)10-2-3-10/h6-10H,2-3H2,1H3,(H2,21,26)(H2,22,24,25)
InChIKeyDAVCNVCFBHLWSI-UHFFFAOYSA-N
XLogP2.51
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.51
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-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide (CID 168927711) is 5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide is CNc1n[nH]c(C#Cc2cc3nccc(C4CC4)c3cc2F)c1C(N)=O.
What is the InChIKey of 5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is DAVCNVCFBHLWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-22-19-17(18(21)26)15(24-25-19)5-4-11-8-16-13(9-14(11)20)12(6-7-23-16)10-2-3-10/h6-10H,2-3H2,1H3,(H2,21,26)(H2,22,24,25).
What are the key properties of 5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 349.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-cyclopropyl-6-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168927711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).