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

C30H30ClN3O4 — CID 98404561

IUPAC4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C30H30ClN3O4/c1-21-26(20-33(19-25-11-8-18-37-25)29(35)22-14-16-23(31)17-15-22)30(34(32-21)24-9-4-3-5-10-24)38-28-13-7-6-12-27(28)36-2/h3-7,9-10,12-17,25H,8,11,18-20H2,1-2H3/t25-/m1/s1
InChIKeyOLHVDYWILBPOAQ-RUZDIDTESA-N
MW532.04 g/mol
LogP6.46
Rot. Bonds9

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

4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98404561) has the molecular formula C30H30ClN3O4 and a molecular weight of 532.04 g/mol. Its IUPAC name is 4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID98404561
Molecular FormulaC30H30ClN3O4
Molecular Weight532.04 g/mol
Exact Mass531.19
IUPAC Name4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C30H30ClN3O4/c1-21-26(20-33(19-25-11-8-18-37-25)29(35)22-14-16-23(31)17-15-22)30(34(32-21)24-9-4-3-5-10-24)38-28-13-7-6-12-27(28)36-2/h3-7,9-10,12-17,25H,8,11,18-20H2,1-2H3/t25-/m1/s1
InChIKeyOLHVDYWILBPOAQ-RUZDIDTESA-N
XLogP6.46
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98402711
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93135795
4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136050
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 51069538
N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136325
2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069494
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363
4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98406122
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136390
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93136366
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135827
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136392

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98404561) is 4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is COc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of 4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is OLHVDYWILBPOAQ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H30ClN3O4/c1-21-26(20-33(19-25-11-8-18-37-25)29(35)22-14-16-23(31)17-15-22)30(34(32-21)24-9-4-3-5-10-24)38-28-13-7-6-12-27(28)36-2/h3-7,9-10,12-17,25H,8,11,18-20H2,1-2H3/t25-/m1/s1.
What are the key properties of 4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 532.04 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98404561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).