4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide

C14H14ClF3N4O2 — CID 123918989

IUPAC4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide
SMILESCC(CCO)c1cc(NC(=O)c2nn(C(F)F)cc2Cl)cnc1F
InChIInChI=1S/C14H14ClF3N4O2/c1-7(2-3-23)9-4-8(5-19-12(9)16)20-13(24)11-10(15)6-22(21-11)14(17)18/h4-7,14,23H,2-3H2,1H3,(H,20,24)
InChIKeyRFZWDONBSGCCFS-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.20
Rot. Bonds6

About 4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide

4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide (PubChem CID 123918989) has the molecular formula C14H14ClF3N4O2 and a molecular weight of 362.74 g/mol. Its IUPAC name is 4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide
PubChem CID123918989
Molecular FormulaC14H14ClF3N4O2
Molecular Weight362.74 g/mol
Exact Mass362.08
IUPAC Name4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide
SMILESCC(CCO)c1cc(NC(=O)c2nn(C(F)F)cc2Cl)cnc1F
InChIInChI=1S/C14H14ClF3N4O2/c1-7(2-3-23)9-4-8(5-19-12(9)16)20-13(24)11-10(15)6-22(21-11)14(17)18/h4-7,14,23H,2-3H2,1H3,(H,20,24)
InChIKeyRFZWDONBSGCCFS-UHFFFAOYSA-N
XLogP3.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide (CID 123918989) is 4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide is CC(CCO)c1cc(NC(=O)c2nn(C(F)F)cc2Cl)cnc1F.
What is the InChIKey of 4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide?
The InChIKey is RFZWDONBSGCCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2/c1-7(2-3-23)9-4-8(5-19-12(9)16)20-13(24)11-10(15)6-22(21-11)14(17)18/h4-7,14,23H,2-3H2,1H3,(H,20,24).
What are the key properties of 4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide?
4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 362.74 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 123918989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).