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

C25H31ClN4O3 — CID 51069317

IUPAC1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
SMILESCCCN(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC)C(=O)NC(C)C
InChIInChI=1S/C25H31ClN4O3/c1-6-15-29(25(31)27-17(2)3)16-21-18(4)28-30(20-13-11-19(26)12-14-20)24(21)33-23-10-8-7-9-22(23)32-5/h7-14,17H,6,15-16H2,1-5H3,(H,27,31)
InChIKeyYIIHERWADCBQLB-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.97
Rot. Bonds9

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

1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea (PubChem CID 51069317) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
PubChem CID51069317
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC Name1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
SMILESCCCN(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC)C(=O)NC(C)C
InChIInChI=1S/C25H31ClN4O3/c1-6-15-29(25(31)27-17(2)3)16-21-18(4)28-30(20-13-11-19(26)12-14-20)24(21)33-23-10-8-7-9-22(23)32-5/h7-14,17H,6,15-16H2,1-5H3,(H,27,31)
InChIKeyYIIHERWADCBQLB-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-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51068528
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-ethylurea
CID 51069320
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46025514
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 46025513
(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol
CID 93217352
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51069846
(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol
CID 93220121
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217441
(2S)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217442
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylcyclopropanecarboxamide
CID 51069535
4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98404561
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136392

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
The IUPAC name of 1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea (CID 51069317) is 1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea is CCCN(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC)C(=O)NC(C)C.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
The InChIKey is YIIHERWADCBQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-6-15-29(25(31)27-17(2)3)16-21-18(4)28-30(20-13-11-19(26)12-14-20)24(21)33-23-10-8-7-9-22(23)32-5/h7-14,17H,6,15-16H2,1-5H3,(H,27,31).
What are the key properties of 1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
1-[[1-(4-chlorophenyl)-5-(2-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-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea is sourced from PubChem (CID 51069317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).