(3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide

C23H25BrClN3O2 — CID 69111807

IUPAC(3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)N[C@H]2CCCC[C@@H]2O)=NN(c2ccccc2Cl)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H25BrClN3O2/c1-14-21(23(30)26-18-7-3-5-9-20(18)29)27-28(19-8-4-2-6-17(19)25)22(14)15-10-12-16(24)13-11-15/h2,4,6,8,10-14,18,20,22,29H,3,5,7,9H2,1H3,(H,26,30)/t14-,18-,20-,22+/m0/s1
InChIKeyNWYOWOJFDZGCHC-BNZCSOIGSA-N
MW490.83 g/mol
LogP5.08
Rot. Bonds4

About (3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide

(3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69111807) has the molecular formula C23H25BrClN3O2 and a molecular weight of 490.83 g/mol. Its IUPAC name is (3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID69111807
Molecular FormulaC23H25BrClN3O2
Molecular Weight490.83 g/mol
Exact Mass489.08
IUPAC Name(3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)N[C@H]2CCCC[C@@H]2O)=NN(c2ccccc2Cl)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H25BrClN3O2/c1-14-21(23(30)26-18-7-3-5-9-20(18)29)27-28(19-8-4-2-6-17(19)25)22(14)15-10-12-16(24)13-11-15/h2,4,6,8,10-14,18,20,22,29H,3,5,7,9H2,1H3,(H,26,30)/t14-,18-,20-,22+/m0/s1
InChIKeyNWYOWOJFDZGCHC-BNZCSOIGSA-N
XLogP5.08
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 69111807) is (3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide is C[C@H]1C(C(=O)N[C@H]2CCCC[C@@H]2O)=NN(c2ccccc2Cl)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is NWYOWOJFDZGCHC-BNZCSOIGSA-N. The full InChI is InChI=1S/C23H25BrClN3O2/c1-14-21(23(30)26-18-7-3-5-9-20(18)29)27-28(19-8-4-2-6-17(19)25)22(14)15-10-12-16(24)13-11-15/h2,4,6,8,10-14,18,20,22,29H,3,5,7,9H2,1H3,(H,26,30)/t14-,18-,20-,22+/m0/s1.
What are the key properties of (3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
(3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 490.83 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69111807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).