5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C23H17ClFN7O2 — CID 89175961

IUPAC5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESN#CCN(C(=O)N1CC(n2cc(C#N)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OCF)cc1
InChIInChI=1S/C23H17ClFN7O2/c24-18-3-1-17(2-4-18)22-21(31-13-16(11-27)12-28-31)14-32(29-22)23(33)30(10-9-26)19-5-7-20(8-6-19)34-15-25/h1-8,12-13,21H,10,14-15H2
InChIKeyQOGSKALAEULPQP-UHFFFAOYSA-N
MW477.89 g/mol
LogP4.13
Rot. Bonds6

About 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 89175961) has the molecular formula C23H17ClFN7O2 and a molecular weight of 477.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID89175961
Molecular FormulaC23H17ClFN7O2
Molecular Weight477.89 g/mol
Exact Mass477.11
IUPAC Name5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESN#CCN(C(=O)N1CC(n2cc(C#N)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OCF)cc1
InChIInChI=1S/C23H17ClFN7O2/c24-18-3-1-17(2-4-18)22-21(31-13-16(11-27)12-28-31)14-32(29-22)23(33)30(10-9-26)19-5-7-20(8-6-19)34-15-25/h1-8,12-13,21H,10,14-15H2
InChIKeyQOGSKALAEULPQP-UHFFFAOYSA-N
XLogP4.13
TPSA110.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.89
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 89175961) is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is N#CCN(C(=O)N1CC(n2cc(C#N)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OCF)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is QOGSKALAEULPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7O2/c24-18-3-1-17(2-4-18)22-21(31-13-16(11-27)12-28-31)14-32(29-22)23(33)30(10-9-26)19-5-7-20(8-6-19)34-15-25/h1-8,12-13,21H,10,14-15H2.
What are the key properties of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 477.89 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 89175961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).