1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea

C21H21ClN4O3 — CID 42687445

IUPAC1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea
SMILESCOc1ccc(-c2n[nH]c(C3CC3)c2NC(=O)Nc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C21H21ClN4O3/c1-28-15-9-10-16(17(11-15)29-2)19-20(18(25-26-19)12-3-4-12)24-21(27)23-14-7-5-13(22)6-8-14/h5-12H,3-4H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyJKOIAIPNKPLSKT-UHFFFAOYSA-N
MW412.88 g/mol
LogP5.27
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea

1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea (PubChem CID 42687445) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea
PubChem CID42687445
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea
SMILESCOc1ccc(-c2n[nH]c(C3CC3)c2NC(=O)Nc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C21H21ClN4O3/c1-28-15-9-10-16(17(11-15)29-2)19-20(18(25-26-19)12-3-4-12)24-21(27)23-14-7-5-13(22)6-8-14/h5-12H,3-4H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyJKOIAIPNKPLSKT-UHFFFAOYSA-N
XLogP5.27
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-3-(3-fluorophenyl)urea
CID 42687451
1-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylphenyl)urea
CID 42687455
3-chloro-N-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]benzamide
CID 42686831
N-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-2-(4-methoxyphenyl)acetamide
CID 42874188
4-chloro-N-[3-(2,4-dimethoxyphenyl)-5-ethyl-1H-pyrazol-4-yl]benzamide
CID 42874186
2-(4-chlorophenoxy)-N-[5-cyclopropyl-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetamide
CID 42687695
1-[3-(2,4-dimethoxyphenyl)-5-ethyl-1H-pyrazol-4-yl]-3-(3-fluorophenyl)urea
CID 42874376
4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide
CID 42874002
N-[3-(2,4-dimethoxyphenyl)-5-ethyl-1H-pyrazol-4-yl]cyclopentanecarboxamide
CID 42686795
N-[3-(2,4-dimethoxyphenyl)-5-ethyl-1H-pyrazol-4-yl]acetamide
CID 42686789
N-(4-chlorophenyl)-2-[4-(2,4-dimethoxyphenyl)cyclohexyl]acetamide
CID 121324026
4-chloro-N-[3-(2,5-dimethoxyphenyl)-5-ethyl-1H-pyrazol-4-yl]benzamide
CID 42685781

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea (CID 42687445) is 1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea is COc1ccc(-c2n[nH]c(C3CC3)c2NC(=O)Nc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea?
The InChIKey is JKOIAIPNKPLSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-28-15-9-10-16(17(11-15)29-2)19-20(18(25-26-19)12-3-4-12)24-21(27)23-14-7-5-13(22)6-8-14/h5-12H,3-4H2,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of 1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea?
1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea has a molecular weight of 412.88 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 42687445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).