N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide

C27H26ClN3O4 — CID 93136410

IUPACN-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
SMILESCn1nc(-c2ccccc2)c(CN(C[C@@H]2CCCO2)C(=O)c2ccco2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C27H26ClN3O4/c1-30-27(35-21-13-11-20(28)12-14-21)23(25(29-30)19-7-3-2-4-8-19)18-31(17-22-9-5-15-33-22)26(32)24-10-6-16-34-24/h2-4,6-8,10-14,16,22H,5,9,15,17-18H2,1H3/t22-/m0/s1
InChIKeyNYSMGPKFYRIUEZ-QFIPXVFZSA-N
MW491.98 g/mol
LogP5.95
Rot. Bonds8

About N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide

N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide (PubChem CID 93136410) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
PubChem CID93136410
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC NameN-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
SMILESCn1nc(-c2ccccc2)c(CN(C[C@@H]2CCCO2)C(=O)c2ccco2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C27H26ClN3O4/c1-30-27(35-21-13-11-20(28)12-14-21)23(25(29-30)19-7-3-2-4-8-19)18-31(17-22-9-5-15-33-22)26(32)24-10-6-16-34-24/h2-4,6-8,10-14,16,22H,5,9,15,17-18H2,1H3/t22-/m0/s1
InChIKeyNYSMGPKFYRIUEZ-QFIPXVFZSA-N
XLogP5.95
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98404553
2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136074
N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93136118
3-methoxy-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136451
2-methyl-N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069293
3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069229
1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol
CID 46026711
N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]furan-2-carboxamide
CID 46023666
N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136423
1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol
CID 46026091
2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136470
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93135795

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide (CID 93136410) is N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide is Cn1nc(-c2ccccc2)c(CN(C[C@@H]2CCCO2)C(=O)c2ccco2)c1Oc1ccc(Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?
The InChIKey is NYSMGPKFYRIUEZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-30-27(35-21-13-11-20(28)12-14-21)23(25(29-30)19-7-3-2-4-8-19)18-31(17-22-9-5-15-33-22)26(32)24-10-6-16-34-24/h2-4,6-8,10-14,16,22H,5,9,15,17-18H2,1H3/t22-/m0/s1.
What are the key properties of N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?
N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 93136410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).