3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea

C17H16ClN5O3 — CID 141356354

IUPAC3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea
SMILESCc1c2ccc(N(C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2nn1C
InChIInChI=1S/C17H16ClN5O3/c1-10-13-6-4-11(9-16(13)20-22(10)3)21(2)17(24)19-15-7-5-12(23(25)26)8-14(15)18/h4-9H,1-3H3,(H,19,24)
InChIKeyNFUBNJCJWQXLLQ-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.11
Rot. Bonds3

About 3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea

3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea (PubChem CID 141356354) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea
PubChem CID141356354
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea
SMILESCc1c2ccc(N(C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2nn1C
InChIInChI=1S/C17H16ClN5O3/c1-10-13-6-4-11(9-16(13)20-22(10)3)21(2)17(24)19-15-7-5-12(23(25)26)8-14(15)18/h4-9H,1-3H3,(H,19,24)
InChIKeyNFUBNJCJWQXLLQ-UHFFFAOYSA-N
XLogP4.11
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-(2,3-dimethylindazol-6-yl)-3-(2-ethyl-5-nitrophenyl)-1-methylurea
CID 141356301
3-(2-chloro-3-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea
CID 141356323
2-chloro-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 60645859
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
N-(2-chloro-4-nitrophenyl)-4-(dimethylamino)-2-hydroxybenzamide
CID 58865815
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792454
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 18543578

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea?
The IUPAC name of 3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea (CID 141356354) is 3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea.
What is the SMILES notation for 3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea?
The canonical SMILES for 3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea is Cc1c2ccc(N(C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2nn1C.
What is the InChIKey of 3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea?
The InChIKey is NFUBNJCJWQXLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-10-13-6-4-11(9-16(13)20-22(10)3)21(2)17(24)19-15-7-5-12(23(25)26)8-14(15)18/h4-9H,1-3H3,(H,19,24).
What are the key properties of 3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea?
3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea has a molecular weight of 373.80 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenyl)-1-(2,3-dimethylindazol-6-yl)-1-methylurea is sourced from PubChem (CID 141356354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).