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

C29H30ClN3O3 — CID 93136014

IUPACN-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H30ClN3O3/c1-5-20(2)32(28(34)22-11-13-23(30)14-12-22)19-27-21(3)31-33(24-9-7-6-8-10-24)29(27)36-26-17-15-25(35-4)16-18-26/h6-18,20H,5,19H2,1-4H3/t20-/m0/s1
InChIKeyBRRICKWRWOPBAZ-FQEVSTJZSA-N
MW504.03 g/mol
LogP7.08
Rot. Bonds9

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

N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 93136014) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID93136014
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC NameN-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H30ClN3O3/c1-5-20(2)32(28(34)22-11-13-23(30)14-12-22)19-27-21(3)31-33(24-9-7-6-8-10-24)29(27)36-26-17-15-25(35-4)16-18-26/h6-18,20H,5,19H2,1-4H3/t20-/m0/s1
InChIKeyBRRICKWRWOPBAZ-FQEVSTJZSA-N
XLogP7.08
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-propan-2-ylurea
CID 51069590
N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068380
N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
CID 93135372
N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93135948
1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea
CID 51068525
N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 51069076
N-benzyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069056
4-fluoro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51069031
N-[(2R)-butan-2-yl]-4-methoxy-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide
CID 98334941
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
CID 51068442
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(cyclopropylmethyl)benzamide
CID 51069552
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea
CID 51069588

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide (CID 93136014) is N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide is CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is BRRICKWRWOPBAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-5-20(2)32(28(34)22-11-13-23(30)14-12-22)19-27-21(3)31-33(24-9-7-6-8-10-24)29(27)36-26-17-15-25(35-4)16-18-26/h6-18,20H,5,19H2,1-4H3/t20-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide?
N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 504.03 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 93136014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).