2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

C31H32ClN3O4 — CID 51069494

IUPAC2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2OC)c1CN(CC1CCCO1)C(=O)c1ccccc1Cl
InChIInChI=1S/C31H32ClN3O4/c1-3-27-25(21-34(20-23-14-11-19-38-23)30(36)24-15-7-8-16-26(24)32)31(35(33-27)22-12-5-4-6-13-22)39-29-18-10-9-17-28(29)37-2/h4-10,12-13,15-18,23H,3,11,14,19-21H2,1-2H3
InChIKeyPELKERUCKMEUEK-UHFFFAOYSA-N
MW546.07 g/mol
LogP6.71
Rot. Bonds10

About 2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 51069494) has the molecular formula C31H32ClN3O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is 2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID51069494
Molecular FormulaC31H32ClN3O4
Molecular Weight546.07 g/mol
Exact Mass545.21
IUPAC Name2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2OC)c1CN(CC1CCCO1)C(=O)c1ccccc1Cl
InChIInChI=1S/C31H32ClN3O4/c1-3-27-25(21-34(20-23-14-11-19-38-23)30(36)24-15-7-8-16-26(24)32)31(35(33-27)22-12-5-4-6-13-22)39-29-18-10-9-17-28(29)37-2/h4-10,12-13,15-18,23H,3,11,14,19-21H2,1-2H3
InChIKeyPELKERUCKMEUEK-UHFFFAOYSA-N
XLogP6.71
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136325
4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98404561
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135862
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135905
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46140392
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135881
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-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135883
3-ethyl-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136156
N-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135855
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 71958815
N-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93135841

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 51069494) is 2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide is CCc1nn(-c2ccccc2)c(Oc2ccccc2OC)c1CN(CC1CCCO1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is PELKERUCKMEUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4/c1-3-27-25(21-34(20-23-14-11-19-38-23)30(36)24-15-7-8-16-26(24)32)31(35(33-27)22-12-5-4-6-13-22)39-29-18-10-9-17-28(29)37-2/h4-10,12-13,15-18,23H,3,11,14,19-21H2,1-2H3.
What are the key properties of 2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?
2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 546.07 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 51069494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).