N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C19H17FN4O3 — CID 1128449

IUPACN-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)c1
InChIInChI=1S/C19H17FN4O3/c1-26-15-7-8-18(27-2)13(9-15)11-21-24-19(25)17-10-16(22-23-17)12-3-5-14(20)6-4-12/h3-11H,1-2H3,(H,22,23)(H,24,25)
InChIKeyCTAJFDLNNAXXBK-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.00
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 1128449) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID1128449
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC NameN-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)c1
InChIInChI=1S/C19H17FN4O3/c1-26-15-7-8-18(27-2)13(9-15)11-21-24-19(25)17-10-16(22-23-17)12-3-5-14(20)6-4-12/h3-11H,1-2H3,(H,22,23)(H,24,25)
InChIKeyCTAJFDLNNAXXBK-UHFFFAOYSA-N
XLogP3.00
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6865551
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 6869510
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5445416
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 6888328
3-(4-methoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2047300
N-[(E)-(2-fluorophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890815
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1185226
3-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128473
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6263980
3-(4-ethoxyphenyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5450226
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2041763
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 5391556

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 1128449) is N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is COc1ccc(OC)c(C=NNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CTAJFDLNNAXXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-26-15-7-8-18(27-2)13(9-15)11-21-24-19(25)17-10-16(22-23-17)12-3-5-14(20)6-4-12/h3-11H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 368.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1128449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).