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

C26H33ClN4O3 — CID 51068525

IUPAC1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea
SMILESCCC(C)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)C(=O)NC(C)C
InChIInChI=1S/C26H33ClN4O3/c1-7-18(4)30(26(32)28-17(2)3)16-24-19(5)29-31(21-10-8-9-20(27)15-21)25(24)34-23-13-11-22(33-6)12-14-23/h8-15,17-18H,7,16H2,1-6H3,(H,28,32)
InChIKeyTWSPOTMJNLBIFE-UHFFFAOYSA-N
MW485.03 g/mol
LogP6.35
Rot. Bonds9

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

1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea (PubChem CID 51068525) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is 1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea
PubChem CID51068525
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea
SMILESCCC(C)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)C(=O)NC(C)C
InChIInChI=1S/C26H33ClN4O3/c1-7-18(4)30(26(32)28-17(2)3)16-24-19(5)29-31(21-10-8-9-20(27)15-21)25(24)34-23-13-11-22(33-6)12-14-23/h8-15,17-18H,7,16H2,1-6H3,(H,28,32)
InChIKeyTWSPOTMJNLBIFE-UHFFFAOYSA-N
XLogP6.35
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51068528
N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93136014
(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-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
CID 51068442
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-propan-2-ylurea
CID 51069590
1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 51068523
N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide
CID 51068388
N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068428
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51069317

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea (CID 51068525) is 1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea is CCC(C)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)C(=O)NC(C)C.
What is the InChIKey of 1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea?
The InChIKey is TWSPOTMJNLBIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-7-18(4)30(26(32)28-17(2)3)16-24-19(5)29-31(21-10-8-9-20(27)15-21)25(24)34-23-13-11-22(33-6)12-14-23/h8-15,17-18H,7,16H2,1-6H3,(H,28,32).
What are the key properties of 1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea?
1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea has a molecular weight of 485.03 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 51068525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).