N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide

C25H21ClFN3O3 — CID 93129561

IUPACN-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2N=C(c3ccccc3Cl)C[C@@H]2c2ccccc2F)cc1
InChIInChI=1S/C25H21ClFN3O3/c1-33-17-12-10-16(11-13-17)25(32)28-15-24(31)30-23(19-7-3-5-9-21(19)27)14-22(29-30)18-6-2-4-8-20(18)26/h2-13,23H,14-15H2,1H3,(H,28,32)/t23-/m1/s1
InChIKeyHHHCECMSHKRTBA-HSZRJFAPSA-N
MW465.91 g/mol
LogP4.60
Rot. Bonds6

About N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide

N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 93129561) has the molecular formula C25H21ClFN3O3 and a molecular weight of 465.91 g/mol. Its IUPAC name is N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide
PubChem CID93129561
Molecular FormulaC25H21ClFN3O3
Molecular Weight465.91 g/mol
Exact Mass465.13
IUPAC NameN-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2N=C(c3ccccc3Cl)C[C@@H]2c2ccccc2F)cc1
InChIInChI=1S/C25H21ClFN3O3/c1-33-17-12-10-16(11-13-17)25(32)28-15-24(31)30-23(19-7-3-5-9-21(19)27)14-22(29-30)18-6-2-4-8-20(18)26/h2-13,23H,14-15H2,1H3,(H,28,32)/t23-/m1/s1
InChIKeyHHHCECMSHKRTBA-HSZRJFAPSA-N
XLogP4.60
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
CID 93129586
1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
CID 93129579
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 93129207
N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 93129239
1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 93226732
N-[2-[(3R)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93132671
1-[(3S)-5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 98401775
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 98409240
2-[ethyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030031
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129219
N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93129823
N-[2-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 51067971

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide (CID 93129561) is N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCC(=O)N2N=C(c3ccccc3Cl)C[C@@H]2c2ccccc2F)cc1.
What is the InChIKey of N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is HHHCECMSHKRTBA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21ClFN3O3/c1-33-17-12-10-16(11-13-17)25(32)28-15-24(31)30-23(19-7-3-5-9-21(19)27)14-22(29-30)18-6-2-4-8-20(18)26/h2-13,23H,14-15H2,1H3,(H,28,32)/t23-/m1/s1.
What are the key properties of N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide?
N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 465.91 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 93129561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).