N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide

C14H11ClF3N3O2 — CID 88849908

IUPACN-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide
SMILESCOc1ccc(Cl)cc1-c1nn(/C=C/C(F)(F)F)cc1NC=O
InChIInChI=1S/C14H11ClF3N3O2/c1-23-12-3-2-9(15)6-10(12)13-11(19-8-22)7-21(20-13)5-4-14(16,17)18/h2-8H,1H3,(H,19,22)/b5-4+
InChIKeyYBLKQHSXVPCUHR-SNAWJCMRSA-N
MW345.71 g/mol
LogP3.81
Rot. Bonds5

About N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide

N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide (PubChem CID 88849908) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide
PubChem CID88849908
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC NameN-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide
SMILESCOc1ccc(Cl)cc1-c1nn(/C=C/C(F)(F)F)cc1NC=O
InChIInChI=1S/C14H11ClF3N3O2/c1-23-12-3-2-9(15)6-10(12)13-11(19-8-22)7-21(20-13)5-4-14(16,17)18/h2-8H,1H3,(H,19,22)/b5-4+
InChIKeyYBLKQHSXVPCUHR-SNAWJCMRSA-N
XLogP3.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide?
The IUPAC name of N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide (CID 88849908) is N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide.
What is the SMILES notation for N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide?
The canonical SMILES for N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide is COc1ccc(Cl)cc1-c1nn(/C=C/C(F)(F)F)cc1NC=O.
What is the InChIKey of N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide?
The InChIKey is YBLKQHSXVPCUHR-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c1-23-12-3-2-9(15)6-10(12)13-11(19-8-22)7-21(20-13)5-4-14(16,17)18/h2-8H,1H3,(H,19,22)/b5-4+.
What are the key properties of N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide?
N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide has a molecular weight of 345.71 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide is sourced from PubChem (CID 88849908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).