1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea

C19H17ClFN5O3 — CID 2212241

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClFN5O3/c1-11-18(23-19(27)22-13-5-3-6-14(9-13)26(28)29)12(2)25(24-11)10-15-16(20)7-4-8-17(15)21/h3-9H,10H2,1-2H3,(H2,22,23,27)
InChIKeyBZKWCHSZSZIEAV-UHFFFAOYSA-N
MW417.83 g/mol
LogP4.89
Rot. Bonds5

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea (PubChem CID 2212241) has the molecular formula C19H17ClFN5O3 and a molecular weight of 417.83 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea
PubChem CID2212241
Molecular FormulaC19H17ClFN5O3
Molecular Weight417.83 g/mol
Exact Mass417.10
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClFN5O3/c1-11-18(23-19(27)22-13-5-3-6-14(9-13)26(28)29)12(2)25(24-11)10-15-16(20)7-4-8-17(15)21/h3-9H,10H2,1-2H3,(H2,22,23,27)
InChIKeyBZKWCHSZSZIEAV-UHFFFAOYSA-N
XLogP4.89
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19393738
1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19447801
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 29200340
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19677720
1-(3-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381546
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19343005
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 27870291
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19393775
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiourea
CID 19342999
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17379899

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea (CID 2212241) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea?
The InChIKey is BZKWCHSZSZIEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O3/c1-11-18(23-19(27)22-13-5-3-6-14(9-13)26(28)29)12(2)25(24-11)10-15-16(20)7-4-8-17(15)21/h3-9H,10H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea has a molecular weight of 417.83 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 2212241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).