5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid

C18H22F2N4O4 — CID 154912795

IUPAC5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid
SMILESCN1CCC(Oc2ccc(NC(=O)c3cc(C(F)F)[nH]n3)cc2)CC1.O=CO
InChIInChI=1S/C17H20F2N4O2.CH2O2/c1-23-8-6-13(7-9-23)25-12-4-2-11(3-5-12)20-17(24)15-10-14(16(18)19)21-22-15;2-1-3/h2-5,10,13,16H,6-9H2,1H3,(H,20,24)(H,21,22);1H,(H,2,3)
InChIKeyBCZBHSMPHXFGSW-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.77
Rot. Bonds5

About 5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid

5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid (PubChem CID 154912795) has the molecular formula C18H22F2N4O4 and a molecular weight of 396.39 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid
PubChem CID154912795
Molecular FormulaC18H22F2N4O4
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Name5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid
SMILESCN1CCC(Oc2ccc(NC(=O)c3cc(C(F)F)[nH]n3)cc2)CC1.O=CO
InChIInChI=1S/C17H20F2N4O2.CH2O2/c1-23-8-6-13(7-9-23)25-12-4-2-11(3-5-12)20-17(24)15-10-14(16(18)19)21-22-15;2-1-3/h2-5,10,13,16H,6-9H2,1H3,(H,20,24)(H,21,22);1H,(H,2,3)
InChIKeyBCZBHSMPHXFGSW-UHFFFAOYSA-N
XLogP2.77
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 171152518
1-(difluoromethyl)-5-methyl-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrrole-2-carboxamide
CID 131951976
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]quinoxaline-6-carboxamide
CID 131913221
2,6-dimethoxy-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 99970957
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]azetidine-2-carboxamide
CID 131934085
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-phenylbenzamide
CID 118063757
5-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopentanoic acid
CID 131939316
N-[4-(azetidin-3-yloxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 118903760
(2S)-2-(4-chlorophenoxy)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide
CID 99971545
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 53277962
1-[2-(4-fluorophenoxy)ethyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]urea
CID 72924084
2-chloro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 56700334

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid?
The IUPAC name of 5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid (CID 154912795) is 5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid.
What is the SMILES notation for 5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid?
The canonical SMILES for 5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid is CN1CCC(Oc2ccc(NC(=O)c3cc(C(F)F)[nH]n3)cc2)CC1.O=CO.
What is the InChIKey of 5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid?
The InChIKey is BCZBHSMPHXFGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2.CH2O2/c1-23-8-6-13(7-9-23)25-12-4-2-11(3-5-12)20-17(24)15-10-14(16(18)19)21-22-15;2-1-3/h2-5,10,13,16H,6-9H2,1H3,(H,20,24)(H,21,22);1H,(H,2,3).
What are the key properties of 5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid?
5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid has a molecular weight of 396.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid is sourced from PubChem (CID 154912795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).