2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile

C11H6ClF3N4O — CID 86746664

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile
SMILESN#CC1=C(C=O)NN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C11H6ClF3N4O/c12-8-1-7(11(13,14)15)3-17-10(8)19-4-6(2-16)9(5-20)18-19/h1,3,5,18H,4H2
InChIKeyYPMSSBXIPCEHQK-UHFFFAOYSA-N
MW302.64 g/mol
LogP2.05
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile (PubChem CID 86746664) has the molecular formula C11H6ClF3N4O and a molecular weight of 302.64 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile
PubChem CID86746664
Molecular FormulaC11H6ClF3N4O
Molecular Weight302.64 g/mol
Exact Mass302.02
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile
SMILESN#CC1=C(C=O)NN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C11H6ClF3N4O/c12-8-1-7(11(13,14)15)3-17-10(8)19-4-6(2-16)9(5-20)18-19/h1,3,5,18H,4H2
InChIKeyYPMSSBXIPCEHQK-UHFFFAOYSA-N
XLogP2.05
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formylpyrazole-4-carbonitrile
CID 19020335
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbonitrile
CID 3717416
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-2H-pyridine-4-carbaldehyde
CID 152668229
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 3851582
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 26452877
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
CID 1478430
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetic acid
CID 64616049
9-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 163317013
4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 8908387
3-chloro-2-pyrazol-1-yl-5-(trifluoromethyl)pyridine
CID 1478737
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile
CID 60641606
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43168608

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile (CID 86746664) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile is N#CC1=C(C=O)NN(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile?
The InChIKey is YPMSSBXIPCEHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N4O/c12-8-1-7(11(13,14)15)3-17-10(8)19-4-6(2-16)9(5-20)18-19/h1,3,5,18H,4H2.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile has a molecular weight of 302.64 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formyl-1,3-dihydropyrazole-4-carbonitrile is sourced from PubChem (CID 86746664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).