1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea

C17H13Cl2FN4O2 — CID 35592335

IUPAC1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea
SMILESO=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)Nc1ccccc1Cl
InChIInChI=1S/C17H13Cl2FN4O2/c18-13-3-1-2-4-15(13)23-17(25)22-12-8-21-24(9-12)10-26-16-6-5-11(20)7-14(16)19/h1-9H,10H2,(H2,22,23,25)
InChIKeyCMRLHDNIDMXEED-UHFFFAOYSA-N
MW395.22 g/mol
LogP5.01
Rot. Bonds5

About 1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea

1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea (PubChem CID 35592335) has the molecular formula C17H13Cl2FN4O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea
PubChem CID35592335
Molecular FormulaC17H13Cl2FN4O2
Molecular Weight395.22 g/mol
Exact Mass394.04
IUPAC Name1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea
SMILESO=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)Nc1ccccc1Cl
InChIInChI=1S/C17H13Cl2FN4O2/c18-13-3-1-2-4-15(13)23-17(25)22-12-8-21-24(9-12)10-26-16-6-5-11(20)7-14(16)19/h1-9H,10H2,(H2,22,23,25)
InChIKeyCMRLHDNIDMXEED-UHFFFAOYSA-N
XLogP5.01
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.22
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-cyclohexylurea
CID 39854205
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-phenylcyclopropane-1-carboxamide
CID 56725277
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 39853967
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 19448067
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]naphthalene-2-sulfonamide
CID 39853759
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276862
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651
2-(2-chloro-4-fluorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]acetamide
CID 49088411
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19408792
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19395593
1-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265323
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19496000

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea (CID 35592335) is 1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea is O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)Nc1ccccc1Cl.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea?
The InChIKey is CMRLHDNIDMXEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4O2/c18-13-3-1-2-4-15(13)23-17(25)22-12-8-21-24(9-12)10-26-16-6-5-11(20)7-14(16)19/h1-9H,10H2,(H2,22,23,25).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea?
1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea has a molecular weight of 395.22 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 35592335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).