5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide

C20H16ClF3N4O2 — CID 162156801

IUPAC5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O
InChIInChI=1S/C20H16ClF3N4O2/c1-30-16-6-5-13(20(22,23)24)9-12(16)10-26-19-17(18(25)29)15(27-28-19)8-11-3-2-4-14(21)7-11/h2-7,9-10H,8H2,1H3,(H2,25,29)(H,27,28)/b26-10+
InChIKeyYLQUXYVAHDCUET-NSKAYECMSA-N
MW436.82 g/mol
LogP4.53
Rot. Bonds6

About 5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide

5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 162156801) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID162156801
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O
InChIInChI=1S/C20H16ClF3N4O2/c1-30-16-6-5-13(20(22,23)24)9-12(16)10-26-19-17(18(25)29)15(27-28-19)8-11-3-2-4-14(21)7-11/h2-7,9-10H,8H2,1H3,(H2,25,29)(H,27,28)/b26-10+
InChIKeyYLQUXYVAHDCUET-NSKAYECMSA-N
XLogP4.53
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide (CID 162156801) is 5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide is COc1ccc(C(F)(F)F)cc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is YLQUXYVAHDCUET-NSKAYECMSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c1-30-16-6-5-13(20(22,23)24)9-12(16)10-26-19-17(18(25)29)15(27-28-19)8-11-3-2-4-14(21)7-11/h2-7,9-10H,8H2,1H3,(H2,25,29)(H,27,28)/b26-10+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 436.82 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 162156801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).