N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine

C42H44ClF4N9O2 — CID 159973169

IUPACN,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine
SMILESCCN(CC)CC.Nc1ccn(-c2ccnc(F)c2)n1.O=C(Cl)C1(c2ccccc2F)CC1.O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2F)CC1
InChIInChI=1S/C18H14F2N4O.C10H8ClFO.C8H7FN4.C6H15N/c19-14-4-2-1-3-13(14)18(7-8-18)17(25)22-16-6-10-24(23-16)12-5-9-21-15(20)11-12;11-9(13)10(5-6-10)7-3-1-2-4-8(7)12;9-7-5-6(1-3-11-7)13-4-2-8(10)12-13;1-4-7(5-2)6-3/h1-6,9-11H,7-8H2,(H,22,23,25);1-4H,5-6H2;1-5H,(H2,10,12);4-6H2,1-3H3
InChIKeyOEUVKXRBBYZBBV-UHFFFAOYSA-N
MW818.32 g/mol
LogP8.18
Rot. Bonds10

About N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine

N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine (PubChem CID 159973169) has the molecular formula C42H44ClF4N9O2 and a molecular weight of 818.32 g/mol. Its IUPAC name is N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine.

Molecular Properties

Compound NameN,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine
PubChem CID159973169
Molecular FormulaC42H44ClF4N9O2
Molecular Weight818.32 g/mol
Exact Mass817.32
IUPAC NameN,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine
SMILESCCN(CC)CC.Nc1ccn(-c2ccnc(F)c2)n1.O=C(Cl)C1(c2ccccc2F)CC1.O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2F)CC1
InChIInChI=1S/C18H14F2N4O.C10H8ClFO.C8H7FN4.C6H15N/c19-14-4-2-1-3-13(14)18(7-8-18)17(25)22-16-6-10-24(23-16)12-5-9-21-15(20)11-12;11-9(13)10(5-6-10)7-3-1-2-4-8(7)12;9-7-5-6(1-3-11-7)13-4-2-8(10)12-13;1-4-7(5-2)6-3/h1-6,9-11H,7-8H2,(H,22,23,25);1-4H,5-6H2;1-5H,(H2,10,12);4-6H2,1-3H3
InChIKeyOEUVKXRBBYZBBV-UHFFFAOYSA-N
XLogP8.18
TPSA136.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.32
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine?
The IUPAC name of N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine (CID 159973169) is N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine.
What is the SMILES notation for N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine?
The canonical SMILES for N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine is CCN(CC)CC.Nc1ccn(-c2ccnc(F)c2)n1.O=C(Cl)C1(c2ccccc2F)CC1.O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2F)CC1.
What is the InChIKey of N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine?
The InChIKey is OEUVKXRBBYZBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O.C10H8ClFO.C8H7FN4.C6H15N/c19-14-4-2-1-3-13(14)18(7-8-18)17(25)22-16-6-10-24(23-16)12-5-9-21-15(20)11-12;11-9(13)10(5-6-10)7-3-1-2-4-8(7)12;9-7-5-6(1-3-11-7)13-4-2-8(10)12-13;1-4-7(5-2)6-3/h1-6,9-11H,7-8H2,(H,22,23,25);1-4H,5-6H2;1-5H,(H2,10,12);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine?
N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine has a molecular weight of 818.32 g/mol, XLogP of 8.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;1-(2-fluorophenyl)cyclopropane-1-carbonyl chloride;1-(2-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide;1-(2-fluoro-4-pyridinyl)pyrazol-3-amine is sourced from PubChem (CID 159973169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).