2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide

C22H22Cl2FN3O2 — CID 58326348

IUPAC2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1
InChIInChI=1S/C22H22Cl2FN3O2/c23-14-7-10-19(16(24)11-14)28-20(13-5-8-15(25)9-6-13)12-18(27-28)22(30)26-17-3-1-2-4-21(17)29/h5-11,17,20-21,29H,1-4,12H2,(H,26,30)/t17-,20?,21-/m0/s1
InChIKeyPNNUORHGHSIGRY-ZPWCZAOQSA-N
MW450.34 g/mol
LogP4.86
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide

2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide (PubChem CID 58326348) has the molecular formula C22H22Cl2FN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide
PubChem CID58326348
Molecular FormulaC22H22Cl2FN3O2
Molecular Weight450.34 g/mol
Exact Mass449.11
IUPAC Name2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1
InChIInChI=1S/C22H22Cl2FN3O2/c23-14-7-10-19(16(24)11-14)28-20(13-5-8-15(25)9-6-13)12-18(27-28)22(30)26-17-3-1-2-4-21(17)29/h5-11,17,20-21,29H,1-4,12H2,(H,26,30)/t17-,20?,21-/m0/s1
InChIKeyPNNUORHGHSIGRY-ZPWCZAOQSA-N
XLogP4.86
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide (CID 58326348) is 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(F)cc2)C1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is PNNUORHGHSIGRY-ZPWCZAOQSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O2/c23-14-7-10-19(16(24)11-14)28-20(13-5-8-15(25)9-6-13)12-18(27-28)22(30)26-17-3-1-2-4-21(17)29/h5-11,17,20-21,29H,1-4,12H2,(H,26,30)/t17-,20?,21-/m0/s1.
What are the key properties of 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide?
2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 450.34 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 58326348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).