1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea

C19H18ClFN4O — CID 46887143

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C19H18ClFN4O/c1-12-18(13(2)25(24-12)16-6-4-3-5-7-16)23-19(26)22-11-14-8-9-15(21)10-17(14)20/h3-10H,11H2,1-2H3,(H2,22,23,26)
InChIKeyDTOUNMWXWBKVLW-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.60
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea

1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea (PubChem CID 46887143) has the molecular formula C19H18ClFN4O and a molecular weight of 372.83 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
PubChem CID46887143
Molecular FormulaC19H18ClFN4O
Molecular Weight372.83 g/mol
Exact Mass372.12
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C19H18ClFN4O/c1-12-18(13(2)25(24-12)16-6-4-3-5-7-16)23-19(26)22-11-14-8-9-15(21)10-17(14)20/h3-10H,11H2,1-2H3,(H2,22,23,26)
InChIKeyDTOUNMWXWBKVLW-UHFFFAOYSA-N
XLogP4.60
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106746
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 78892766
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(3-fluoroanilino)acetamide
CID 37474549
4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide
CID 58157022
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19344384
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22207109
2-(4-chloro-2-fluoroanilino)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 26508445
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 78834613
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-ethylphenyl)acetamide
CID 99632483
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea (CID 46887143) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea is Cc1nn(-c2ccccc2)c(C)c1NC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
The InChIKey is DTOUNMWXWBKVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O/c1-12-18(13(2)25(24-12)16-6-4-3-5-7-16)23-19(26)22-11-14-8-9-15(21)10-17(14)20/h3-10H,11H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea?
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea has a molecular weight of 372.83 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 46887143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).