1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C12H5ClF3N3O2 — CID 107061608

IUPAC1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESN#Cc1ccnc(-n2cc(C(=O)O)c(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C12H5ClF3N3O2/c13-9-6(3-17)1-2-18-10(9)19-4-7(11(20)21)8(5-19)12(14,15)16/h1-2,4-5H,(H,20,21)
InChIKeyLBUITRGDCIAQND-UHFFFAOYSA-N
MW315.64 g/mol
LogP3.11
Rot. Bonds2

About 1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 107061608) has the molecular formula C12H5ClF3N3O2 and a molecular weight of 315.64 g/mol. Its IUPAC name is 1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID107061608
Molecular FormulaC12H5ClF3N3O2
Molecular Weight315.64 g/mol
Exact Mass315.00
IUPAC Name1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESN#Cc1ccnc(-n2cc(C(=O)O)c(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C12H5ClF3N3O2/c13-9-6(3-17)1-2-18-10(9)19-4-7(11(20)21)8(5-19)12(14,15)16/h1-2,4-5H,(H,20,21)
InChIKeyLBUITRGDCIAQND-UHFFFAOYSA-N
XLogP3.11
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 107061608) is 1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is N#Cc1ccnc(-n2cc(C(=O)O)c(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is LBUITRGDCIAQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF3N3O2/c13-9-6(3-17)1-2-18-10(9)19-4-7(11(20)21)8(5-19)12(14,15)16/h1-2,4-5H,(H,20,21).
What are the key properties of 1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 315.64 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 107061608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).