1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea

C17H13Cl2N5O2S — CID 19679349

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C17H13Cl2N5O2S/c18-12-5-4-11(16(19)6-12)9-23-10-14(8-20-23)22-17(27)21-13-2-1-3-15(7-13)24(25)26/h1-8,10H,9H2,(H2,21,22,27)
InChIKeyBYNIQCAOTPUNRJ-UHFFFAOYSA-N
MW422.30 g/mol
LogP4.96
Rot. Bonds5

About 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea (PubChem CID 19679349) has the molecular formula C17H13Cl2N5O2S and a molecular weight of 422.30 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
PubChem CID19679349
Molecular FormulaC17H13Cl2N5O2S
Molecular Weight422.30 g/mol
Exact Mass421.02
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C17H13Cl2N5O2S/c18-12-5-4-11(16(19)6-12)9-23-10-14(8-20-23)22-17(27)21-13-2-1-3-15(7-13)24(25)26/h1-8,10H,9H2,(H2,21,22,27)
InChIKeyBYNIQCAOTPUNRJ-UHFFFAOYSA-N
XLogP4.96
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.96
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344361
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
CID 19679381
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399454
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397386
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19397460
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19679392
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17300277
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19395197

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea (CID 19679349) is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea is O=[N+]([O-])c1cccc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea?
The InChIKey is BYNIQCAOTPUNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O2S/c18-12-5-4-11(16(19)6-12)9-23-10-14(8-20-23)22-17(27)21-13-2-1-3-15(7-13)24(25)26/h1-8,10H,9H2,(H2,21,22,27).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea?
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea has a molecular weight of 422.30 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 19679349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).