4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C31H31ClFN3O3 — CID 98406122

IUPAC4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCC(C)c1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@@H]1CCCO1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClFN3O3/c1-21(2)29-26(20-35(19-25-11-8-18-38-25)30(37)22-14-16-23(32)17-15-22)31(39-28-13-7-6-12-27(28)33)36(34-29)24-9-4-3-5-10-24/h3-7,9-10,12-17,21,25H,8,11,18-20H2,1-2H3/t25-/m0/s1
InChIKeyNFLIPFPUZPCVPI-VWLOTQADSA-N
MW548.06 g/mol
LogP7.40
Rot. Bonds9

About 4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98406122) has the molecular formula C31H31ClFN3O3 and a molecular weight of 548.06 g/mol. Its IUPAC name is 4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID98406122
Molecular FormulaC31H31ClFN3O3
Molecular Weight548.06 g/mol
Exact Mass547.20
IUPAC Name4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCC(C)c1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@@H]1CCCO1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClFN3O3/c1-21(2)29-26(20-35(19-25-11-8-18-38-25)30(37)22-14-16-23(32)17-15-22)31(39-28-13-7-6-12-27(28)33)36(34-29)24-9-4-3-5-10-24/h3-7,9-10,12-17,21,25H,8,11,18-20H2,1-2H3/t25-/m0/s1
InChIKeyNFLIPFPUZPCVPI-VWLOTQADSA-N
XLogP7.40
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.06
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136225
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 71958630
N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
CID 51069250
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135862
4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98404561
N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 51068605
2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135599
3-ethyl-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136156
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46140392
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98402711
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135881
N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136325

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98406122) is 4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CC(C)c1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@@H]1CCCO1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is NFLIPFPUZPCVPI-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31ClFN3O3/c1-21(2)29-26(20-35(19-25-11-8-18-38-25)30(37)22-14-16-23(32)17-15-22)31(39-28-13-7-6-12-27(28)33)36(34-29)24-9-4-3-5-10-24/h3-7,9-10,12-17,21,25H,8,11,18-20H2,1-2H3/t25-/m0/s1.
What are the key properties of 4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 548.06 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98406122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).