1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea

C18H23ClN4O2 — CID 17183443

IUPAC1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)NCC1CCCO1
InChIInChI=1S/C18H23ClN4O2/c1-12-17(21-18(24)20-10-15-7-5-9-25-15)13(2)23(22-12)11-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H2,20,21,24)
InChIKeyONMSUMPGNIIYSM-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.50
Rot. Bonds5

About 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea

1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 17183443) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea
PubChem CID17183443
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)NCC1CCCO1
InChIInChI=1S/C18H23ClN4O2/c1-12-17(21-18(24)20-10-15-7-5-9-25-15)13(2)23(22-12)11-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H2,20,21,24)
InChIKeyONMSUMPGNIIYSM-UHFFFAOYSA-N
XLogP3.50
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-N-(tetrahydro-2-furanylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide
CID 53165114
(3R)-3-(2-chlorophenyl)-N-(1,3,5-trimethylpyrazol-4-yl)piperazine-1-carboxamide
CID 164636599
1-[1-(2-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-(tetrahydrofuran-2-ylmethyl)urea
CID 17183461
1-[1-[(2-Chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-cyclohexylurea
CID 17183679
1-Butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17183681
1-[1-[(4-Fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 19342458
1-[1-[(2-Chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 19342975
1-[1-[(2-Chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-ethoxypropyl)thiourea
CID 19342989
1-[1-[(2-Chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19343009
1-[1-[(3-Fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 19343492
1-[1-[(2-Fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 19343690
1-[1-[(2-Chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 19344383

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea (CID 17183443) is 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)NCC1CCCO1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is ONMSUMPGNIIYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-12-17(21-18(24)20-10-15-7-5-9-25-15)13(2)23(22-12)11-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 362.86 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 17183443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).