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

C22H20Cl2F6N4O — CID 118431672

IUPAC2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCl.OC(C1=NN(c2ccccc2Cl)C(c2ccc(C3=CCNCC3)nc2)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H19ClF6N4O.ClH/c23-15-3-1-2-4-17(15)33-18(11-19(32-33)20(34,21(24,25)26)22(27,28)29)14-5-6-16(31-12-14)13-7-9-30-10-8-13;/h1-7,12,18,30,34H,8-11H2;1H
InChIKeyCJQDUGXVHBOQME-UHFFFAOYSA-N
MW541.32 g/mol
LogP5.70
Rot. Bonds4

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

2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (PubChem CID 118431672) has the molecular formula C22H20Cl2F6N4O and a molecular weight of 541.32 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
PubChem CID118431672
Molecular FormulaC22H20Cl2F6N4O
Molecular Weight541.32 g/mol
Exact Mass540.09
IUPAC Name2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCl.OC(C1=NN(c2ccccc2Cl)C(c2ccc(C3=CCNCC3)nc2)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H19ClF6N4O.ClH/c23-15-3-1-2-4-17(15)33-18(11-19(32-33)20(34,21(24,25)26)22(27,28)29)14-5-6-16(31-12-14)13-7-9-30-10-8-13;/h1-7,12,18,30,34H,8-11H2;1H
InChIKeyCJQDUGXVHBOQME-UHFFFAOYSA-N
XLogP5.70
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.32
LogP ≤ 55.70
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-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The IUPAC name of 2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (CID 118431672) is 2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The canonical SMILES for 2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is Cl.OC(C1=NN(c2ccccc2Cl)C(c2ccc(C3=CCNCC3)nc2)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The InChIKey is CJQDUGXVHBOQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF6N4O.ClH/c23-15-3-1-2-4-17(15)33-18(11-19(32-33)20(34,21(24,25)26)22(27,28)29)14-5-6-16(31-12-14)13-7-9-30-10-8-13;/h1-7,12,18,30,34H,8-11H2;1H.
What are the key properties of 2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
2-[2-(2-chlorophenyl)-3-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride has a molecular weight of 541.32 g/mol, XLogP of 5.70, 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-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is sourced from PubChem (CID 118431672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).