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

C30H31N3O4 — CID 93136423

IUPACN-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccccc2)c(-c2ccccc2)nn1C
InChIInChI=1S/C30H31N3O4/c1-32-30(37-27-18-10-9-17-26(27)35-2)25(28(31-32)22-12-5-3-6-13-22)21-33(20-24-16-11-19-36-24)29(34)23-14-7-4-8-15-23/h3-10,12-15,17-18,24H,11,16,19-21H2,1-2H3/t24-/m1/s1
InChIKeyVFLKNQVDZKATPE-XMMPIXPASA-N
MW497.60 g/mol
LogP5.71
Rot. Bonds9

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

N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 93136423) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID93136423
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC NameN-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccccc2)c(-c2ccccc2)nn1C
InChIInChI=1S/C30H31N3O4/c1-32-30(37-27-18-10-9-17-26(27)35-2)25(28(31-32)22-12-5-3-6-13-22)21-33(20-24-16-11-19-36-24)29(34)23-14-7-4-8-15-23/h3-10,12-15,17-18,24H,11,16,19-21H2,1-2H3/t24-/m1/s1
InChIKeyVFLKNQVDZKATPE-XMMPIXPASA-N
XLogP5.71
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136490
3-methoxy-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136451
3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069229
2-chloro-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98404553
N-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 51069626
N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
CID 46139741
N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93136118
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136212
2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136074
N-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42818830
2-methyl-N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069293
4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98404561

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 93136423) is N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is COc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccccc2)c(-c2ccccc2)nn1C.
What is the InChIKey of N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is VFLKNQVDZKATPE-XMMPIXPASA-N. The full InChI is InChI=1S/C30H31N3O4/c1-32-30(37-27-18-10-9-17-26(27)35-2)25(28(31-32)22-12-5-3-6-13-22)21-33(20-24-16-11-19-36-24)29(34)23-14-7-4-8-15-23/h3-10,12-15,17-18,24H,11,16,19-21H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 497.60 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93136423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).