5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide

C19H15ClF2N4O3 — CID 162111685

IUPAC5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc(OC(F)F)c(O)c2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C19H15ClF2N4O3/c20-12-3-1-2-10(6-12)7-13-16(17(23)28)18(26-25-13)24-9-11-4-5-15(14(27)8-11)29-19(21)22/h1-6,8-9,19,27H,7H2,(H2,23,28)(H,25,26)/b24-9+
InChIKeyZGFSDUMOSKNORO-PGGKNCGUSA-N
MW420.80 g/mol
LogP3.81
Rot. Bonds7

About 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide

5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 162111685) has the molecular formula C19H15ClF2N4O3 and a molecular weight of 420.80 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID162111685
Molecular FormulaC19H15ClF2N4O3
Molecular Weight420.80 g/mol
Exact Mass420.08
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc(OC(F)F)c(O)c2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C19H15ClF2N4O3/c20-12-3-1-2-10(6-12)7-13-16(17(23)28)18(26-25-13)24-9-11-4-5-15(14(27)8-11)29-19(21)22/h1-6,8-9,19,27H,7H2,(H2,23,28)(H,25,26)/b24-9+
InChIKeyZGFSDUMOSKNORO-PGGKNCGUSA-N
XLogP3.81
TPSA113.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide (CID 162111685) is 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(/N=C/c2ccc(OC(F)F)c(O)c2)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is ZGFSDUMOSKNORO-PGGKNCGUSA-N. The full InChI is InChI=1S/C19H15ClF2N4O3/c20-12-3-1-2-10(6-12)7-13-16(17(23)28)18(26-25-13)24-9-11-4-5-15(14(27)8-11)29-19(21)22/h1-6,8-9,19,27H,7H2,(H2,23,28)(H,25,26)/b24-9+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 420.80 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 162111685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).