N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide

C29H34FN3O3 — CID 93135679

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(C[C@@H]1CCCO1)C(=O)C1CCCC1
InChIInChI=1S/C29H34FN3O3/c1-2-27-26(20-32(19-25-13-8-18-35-25)28(34)21-9-6-7-10-21)29(36-24-11-4-3-5-12-24)33(31-27)23-16-14-22(30)15-17-23/h3-5,11-12,14-17,21,25H,2,6-10,13,18-20H2,1H3/t25-/m0/s1
InChIKeyKURJKBYWTHSZAR-VWLOTQADSA-N
MW491.61 g/mol
LogP6.06
Rot. Bonds9

About N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide (PubChem CID 93135679) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
PubChem CID93135679
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(C[C@@H]1CCCO1)C(=O)C1CCCC1
InChIInChI=1S/C29H34FN3O3/c1-2-27-26(20-32(19-25-13-8-18-35-25)28(34)21-9-6-7-10-21)29(36-24-11-4-3-5-12-24)33(31-27)23-16-14-22(30)15-17-23/h3-5,11-12,14-17,21,25H,2,6-10,13,18-20H2,1H3/t25-/m0/s1
InChIKeyKURJKBYWTHSZAR-VWLOTQADSA-N
XLogP6.06
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide
CID 93135665
N-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135855
N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135645
N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93135643
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135881
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135883
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135677
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 71958815
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135905
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136168
N-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93135841
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide
CID 51068632

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide (CID 93135679) is N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide is CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(C[C@@H]1CCCO1)C(=O)C1CCCC1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?
The InChIKey is KURJKBYWTHSZAR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-2-27-26(20-32(19-25-13-8-18-35-25)28(34)21-9-6-7-10-21)29(36-24-11-4-3-5-12-24)33(31-27)23-16-14-22(30)15-17-23/h3-5,11-12,14-17,21,25H,2,6-10,13,18-20H2,1H3/t25-/m0/s1.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide has a molecular weight of 491.61 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 93135679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).