2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid

C15H15ClF3N3O3 — CID 134398812

IUPAC2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1CC=C(n2ccc(OCCC3(C(F)(F)F)CC3)n2)N=C1Cl
InChIInChI=1S/C15H15ClF3N3O3/c16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19/h2-3,7,9H,1,4-6,8H2,(H,23,24)
InChIKeyNXNYQEWEVJMTOV-UHFFFAOYSA-N
MW377.75 g/mol
LogP3.53
Rot. Bonds6

About 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid

2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 134398812) has the molecular formula C15H15ClF3N3O3 and a molecular weight of 377.75 g/mol. Its IUPAC name is 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid
PubChem CID134398812
Molecular FormulaC15H15ClF3N3O3
Molecular Weight377.75 g/mol
Exact Mass377.08
IUPAC Name2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1CC=C(n2ccc(OCCC3(C(F)(F)F)CC3)n2)N=C1Cl
InChIInChI=1S/C15H15ClF3N3O3/c16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19/h2-3,7,9H,1,4-6,8H2,(H,23,24)
InChIKeyNXNYQEWEVJMTOV-UHFFFAOYSA-N
XLogP3.53
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid (CID 134398812) is 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid is O=C(O)C1CC=C(n2ccc(OCCC3(C(F)(F)F)CC3)n2)N=C1Cl.
What is the InChIKey of 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is NXNYQEWEVJMTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O3/c16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19/h2-3,7,9H,1,4-6,8H2,(H,23,24).
What are the key properties of 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid?
2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 377.75 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 134398812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).