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

C30H30ClN3O3 — CID 93136050

IUPAC4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cccc(Oc2c(CN(C[C@H]3CCCO3)C(=O)c3ccc(Cl)cc3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C30H30ClN3O3/c1-21-8-6-11-26(18-21)37-30-28(22(2)32-34(30)25-9-4-3-5-10-25)20-33(19-27-12-7-17-36-27)29(35)23-13-15-24(31)16-14-23/h3-6,8-11,13-16,18,27H,7,12,17,19-20H2,1-2H3/t27-/m1/s1
InChIKeyDFXPHUUREGQKSY-HHHXNRCGSA-N
MW516.04 g/mol
LogP6.76
Rot. Bonds8

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

4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 93136050) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is 4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID93136050
Molecular FormulaC30H30ClN3O3
Molecular Weight516.04 g/mol
Exact Mass515.20
IUPAC Name4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cccc(Oc2c(CN(C[C@H]3CCCO3)C(=O)c3ccc(Cl)cc3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C30H30ClN3O3/c1-21-8-6-11-26(18-21)37-30-28(22(2)32-34(30)25-9-4-3-5-10-25)20-33(19-27-12-7-17-36-27)29(35)23-13-15-24(31)16-14-23/h3-6,8-11,13-16,18,27H,7,12,17,19-20H2,1-2H3/t27-/m1/s1
InChIKeyDFXPHUUREGQKSY-HHHXNRCGSA-N
XLogP6.76
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93136039
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135827
3-ethyl-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 93136207
2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93136033
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 51069538
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136209
4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98404561
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363
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
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136392
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51068844

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 93136050) is 4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1cccc(Oc2c(CN(C[C@H]3CCCO3)C(=O)c3ccc(Cl)cc3)c(C)nn2-c2ccccc2)c1.
What is the InChIKey of 4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is DFXPHUUREGQKSY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-21-8-6-11-26(18-21)37-30-28(22(2)32-34(30)25-9-4-3-5-10-25)20-33(19-27-12-7-17-36-27)29(35)23-13-15-24(31)16-14-23/h3-6,8-11,13-16,18,27H,7,12,17,19-20H2,1-2H3/t27-/m1/s1.
What are the key properties of 4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 516.04 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93136050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).