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

C27H33N3O3 — CID 93135955

IUPACN-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide
SMILESCC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(=O)C1CCC1
InChIInChI=1S/C27H33N3O3/c1-5-19(2)29(26(31)21-12-11-13-21)18-23-20(3)28-30(22-14-7-6-8-15-22)27(23)33-25-17-10-9-16-24(25)32-4/h6-10,14-17,19,21H,5,11-13,18H2,1-4H3/t19-/m1/s1
InChIKeyAJZKIKOLHBMVTR-LJQANCHMSA-N
MW447.58 g/mol
LogP5.91
Rot. Bonds9

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

N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide (PubChem CID 93135955) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide
PubChem CID93135955
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide
SMILESCC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(=O)C1CCC1
InChIInChI=1S/C27H33N3O3/c1-5-19(2)29(26(31)21-12-11-13-21)18-23-20(3)28-30(22-14-7-6-8-15-22)27(23)33-25-17-10-9-16-24(25)32-4/h6-10,14-17,19,21H,5,11-13,18H2,1-4H3/t19-/m1/s1
InChIKeyAJZKIKOLHBMVTR-LJQANCHMSA-N
XLogP5.91
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclopropanecarboxamide
CID 93135964
N-[(2S)-butan-2-yl]-4-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93135948
N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide
CID 93135957
N-benzyl-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069000
N-cyclopropyl-2-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069012
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217441
(2S)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217442
1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 42843044
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 99732052
N-(2-methoxyethyl)-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]acetamide
CID 71956935
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51069317
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol
CID 46028287

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide (CID 93135955) is N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide is CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(=O)C1CCC1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide?
The InChIKey is AJZKIKOLHBMVTR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-5-19(2)29(26(31)21-12-11-13-21)18-23-20(3)28-30(22-14-7-6-8-15-22)27(23)33-25-17-10-9-16-24(25)32-4/h6-10,14-17,19,21H,5,11-13,18H2,1-4H3/t19-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide?
N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide has a molecular weight of 447.58 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 93135955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).