N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide

C27H31F2N3O3 — CID 51068613

IUPACN-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide
SMILESCCc1nn(-c2ccc(OC)cc2)c(Oc2ccc(F)cc2F)c1CN(C(=O)C1CCC1)C(C)C
InChIInChI=1S/C27H31F2N3O3/c1-5-24-22(16-31(17(2)3)26(33)18-7-6-8-18)27(35-25-14-9-19(28)15-23(25)29)32(30-24)20-10-12-21(34-4)13-11-20/h9-15,17-18H,5-8,16H2,1-4H3
InChIKeyWABXKYKYAWECCG-UHFFFAOYSA-N
MW483.56 g/mol
LogP6.05
Rot. Bonds9

About N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide

N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide (PubChem CID 51068613) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide
PubChem CID51068613
Molecular FormulaC27H31F2N3O3
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC NameN-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide
SMILESCCc1nn(-c2ccc(OC)cc2)c(Oc2ccc(F)cc2F)c1CN(C(=O)C1CCC1)C(C)C
InChIInChI=1S/C27H31F2N3O3/c1-5-24-22(16-31(17(2)3)26(33)18-7-6-8-18)27(35-25-14-9-19(28)15-23(25)29)32(30-24)20-10-12-21(34-4)13-11-20/h9-15,17-18H,5-8,16H2,1-4H3
InChIKeyWABXKYKYAWECCG-UHFFFAOYSA-N
XLogP6.05
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 51066694
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 51066691
1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea
CID 93135718
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 51068945
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46140392
3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-methyl-N-propan-2-ylpropanamide
CID 46042659
N-[(2R)-butan-2-yl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]cyclobutanecarboxamide
CID 93135955
1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136380
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide
CID 51068632
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135881
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide
CID 93135665
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 51068939

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide?
The IUPAC name of N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide (CID 51068613) is N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide.
What is the SMILES notation for N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide?
The canonical SMILES for N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide is CCc1nn(-c2ccc(OC)cc2)c(Oc2ccc(F)cc2F)c1CN(C(=O)C1CCC1)C(C)C.
What is the InChIKey of N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide?
The InChIKey is WABXKYKYAWECCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-5-24-22(16-31(17(2)3)26(33)18-7-6-8-18)27(35-25-14-9-19(28)15-23(25)29)32(30-24)20-10-12-21(34-4)13-11-20/h9-15,17-18H,5-8,16H2,1-4H3.
What are the key properties of N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide?
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide has a molecular weight of 483.56 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide is sourced from PubChem (CID 51068613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).