1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea

C25H31ClN4O3 — CID 51068528

IUPAC1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
SMILESCCCN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)C(=O)NC(C)C
InChIInChI=1S/C25H31ClN4O3/c1-6-14-29(25(31)27-17(2)3)16-23-18(4)28-30(20-9-7-8-19(26)15-20)24(23)33-22-12-10-21(32-5)11-13-22/h7-13,15,17H,6,14,16H2,1-5H3,(H,27,31)
InChIKeyJFDXJJXDZUZNBO-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.97
Rot. Bonds9

About 1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea

1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea (PubChem CID 51068528) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
PubChem CID51068528
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC Name1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
SMILESCCCN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)C(=O)NC(C)C
InChIInChI=1S/C25H31ClN4O3/c1-6-14-29(25(31)27-17(2)3)16-23-18(4)28-30(20-9-7-8-19(26)15-20)24(23)33-22-12-10-21(32-5)11-13-22/h7-13,15,17H,6,14,16H2,1-5H3,(H,27,31)
InChIKeyJFDXJJXDZUZNBO-UHFFFAOYSA-N
XLogP5.97
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea
CID 51068525
N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068380
N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
CID 93135372
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51069317
(2R)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98630856
(2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217248
N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 51069076
1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 51068523
N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068428
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
CID 51068442
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylcyclopropanecarboxamide
CID 51069535
N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93136014

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea (CID 51068528) is 1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea is CCCN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)C(=O)NC(C)C.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
The InChIKey is JFDXJJXDZUZNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-6-14-29(25(31)27-17(2)3)16-23-18(4)28-30(20-9-7-8-19(26)15-20)24(23)33-22-12-10-21(32-5)11-13-22/h7-13,15,17H,6,14,16H2,1-5H3,(H,27,31).
What are the key properties of 1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea has a molecular weight of 471.00 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea is sourced from PubChem (CID 51068528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).