1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea

C19H18Cl2N4O — CID 142009030

IUPAC1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea
SMILESCn1nc(-c2ccc(CNC(=O)NCCl)cc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2N4O/c1-25-18(15-6-8-16(21)9-7-15)10-17(24-25)14-4-2-13(3-5-14)11-22-19(26)23-12-20/h2-10H,11-12H2,1H3,(H2,22,23,26)
InChIKeySLDMFVYRPPUJDE-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.40
Rot. Bonds5

About 1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea

1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea (PubChem CID 142009030) has the molecular formula C19H18Cl2N4O and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea
PubChem CID142009030
Molecular FormulaC19H18Cl2N4O
Molecular Weight389.29 g/mol
Exact Mass388.09
IUPAC Name1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea
SMILESCn1nc(-c2ccc(CNC(=O)NCCl)cc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2N4O/c1-25-18(15-6-8-16(21)9-7-15)10-17(24-25)14-4-2-13(3-5-14)11-22-19(26)23-12-20/h2-10H,11-12H2,1H3,(H2,22,23,26)
InChIKeySLDMFVYRPPUJDE-UHFFFAOYSA-N
XLogP4.40
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(1-methyl-5-pyridin-4-ylpyrazol-3-yl)methyl]urea
CID 90555219
5-(4-chlorophenyl)-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 110336244
1-[(4-chlorophenyl)methyl]-3-[4-(1-methylpyrazol-3-yl)phenyl]urea
CID 156824810
5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 110336837
4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108813013
5-(4-chlorophenyl)-N,N-diethyl-1-methylpyrazole-3-carboxamide
CID 110336255
4-[5-[4-(hydroxyamino)phenyl]-1-methylpyrazol-3-yl]benzoic acid
CID 142009053
1-[(4-chlorophenyl)methyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]urea
CID 121080343
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7659873
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
5-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-1-methylpyrazole-3-carboxamide
CID 110336233
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 18569168

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea (CID 142009030) is 1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea is Cn1nc(-c2ccc(CNC(=O)NCCl)cc2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea?
The InChIKey is SLDMFVYRPPUJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O/c1-25-18(15-6-8-16(21)9-7-15)10-17(24-25)14-4-2-13(3-5-14)11-22-19(26)23-12-20/h2-10H,11-12H2,1H3,(H2,22,23,26).
What are the key properties of 1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea?
1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea has a molecular weight of 389.29 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-[[4-[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 142009030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).