2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H18ClF6N3OS — CID 118431634

IUPAC2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(C1=NN(c2ccccc2Cl)C(c2ccc(C3=CCNCC3)s2)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H18ClF6N3OS/c22-13-3-1-2-4-14(13)31-15(17-6-5-16(33-17)12-7-9-29-10-8-12)11-18(30-31)19(32,20(23,24)25)21(26,27)28/h1-7,15,29,32H,8-11H2
InChIKeyVBQIJUZJWLSHML-UHFFFAOYSA-N
MW509.90 g/mol
LogP5.94
Rot. Bonds4

About 2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431634) has the molecular formula C21H18ClF6N3OS and a molecular weight of 509.90 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431634
Molecular FormulaC21H18ClF6N3OS
Molecular Weight509.90 g/mol
Exact Mass509.08
IUPAC Name2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(C1=NN(c2ccccc2Cl)C(c2ccc(C3=CCNCC3)s2)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H18ClF6N3OS/c22-13-3-1-2-4-14(13)31-15(17-6-5-16(33-17)12-7-9-29-10-8-12)11-18(30-31)19(32,20(23,24)25)21(26,27)28/h1-7,15,29,32H,8-11H2
InChIKeyVBQIJUZJWLSHML-UHFFFAOYSA-N
XLogP5.94
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.90
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431634) is 2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(C1=NN(c2ccccc2Cl)C(c2ccc(C3=CCNCC3)s2)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is VBQIJUZJWLSHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF6N3OS/c22-13-3-1-2-4-14(13)31-15(17-6-5-16(33-17)12-7-9-29-10-8-12)11-18(30-31)19(32,20(23,24)25)21(26,27)28/h1-7,15,29,32H,8-11H2.
What are the key properties of 2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 509.90 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-3-[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).