N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide

C28H28ClN3O5 — CID 93135795

IUPACN-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
SMILESCOc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccco2)c(C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C28H28ClN3O5/c1-19-23(18-31(17-22-7-5-15-35-22)27(33)26-10-6-16-36-26)28(37-25-9-4-3-8-24(25)34-2)32(30-19)21-13-11-20(29)12-14-21/h3-4,6,8-14,16,22H,5,7,15,17-18H2,1-2H3/t22-/m1/s1
InChIKeyBMIVLYNOGWSQBV-JOCHJYFZSA-N
MW522.00 g/mol
LogP6.05
Rot. Bonds9

About N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide

N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide (PubChem CID 93135795) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
PubChem CID93135795
Molecular FormulaC28H28ClN3O5
Molecular Weight522.00 g/mol
Exact Mass521.17
IUPAC NameN-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
SMILESCOc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccco2)c(C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C28H28ClN3O5/c1-19-23(18-31(17-22-7-5-15-35-22)27(33)26-10-6-16-36-26)28(37-25-9-4-3-8-24(25)34-2)32(30-19)21-13-11-20(29)12-14-21/h3-4,6,8-14,16,22H,5,7,15,17-18H2,1-2H3/t22-/m1/s1
InChIKeyBMIVLYNOGWSQBV-JOCHJYFZSA-N
XLogP6.05
TPSA78.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98404561
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98402711
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98288948
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135827
2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069494
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363
4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136050
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136390
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-ethylurea
CID 51069320
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93136366
N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93136410
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 51069538

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide (CID 93135795) is N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide is COc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)c2ccco2)c(C)nn1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide?
The InChIKey is BMIVLYNOGWSQBV-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-19-23(18-31(17-22-7-5-15-35-22)27(33)26-10-6-16-36-26)28(37-25-9-4-3-8-24(25)34-2)32(30-19)21-13-11-20(29)12-14-21/h3-4,6,8-14,16,22H,5,7,15,17-18H2,1-2H3/t22-/m1/s1.
What are the key properties of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide?
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide has a molecular weight of 522.00 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 93135795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).