1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea

C19H13F6N5O3 — CID 54259745

IUPAC1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13F6N5O3/c1-10-2-7-13(14(8-10)30(32)33)27-17(31)26-11-3-5-12(6-4-11)29-16(19(23,24)25)9-15(28-29)18(20,21)22/h2-9H,1H3,(H2,26,27,31)
InChIKeyRCQLXIQBRRRUQI-UHFFFAOYSA-N
MW473.33 g/mol
LogP5.77
Rot. Bonds4

About 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea

1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea (PubChem CID 54259745) has the molecular formula C19H13F6N5O3 and a molecular weight of 473.33 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea
PubChem CID54259745
Molecular FormulaC19H13F6N5O3
Molecular Weight473.33 g/mol
Exact Mass473.09
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13F6N5O3/c1-10-2-7-13(14(8-10)30(32)33)27-17(31)26-11-3-5-12(6-4-11)29-16(19(23,24)25)9-15(28-29)18(20,21)22/h2-9H,1H3,(H2,26,27,31)
InChIKeyRCQLXIQBRRRUQI-UHFFFAOYSA-N
XLogP5.77
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea (CID 54259745) is 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea is Cc1ccc(NC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea?
The InChIKey is RCQLXIQBRRRUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5O3/c1-10-2-7-13(14(8-10)30(32)33)27-17(31)26-11-3-5-12(6-4-11)29-16(19(23,24)25)9-15(28-29)18(20,21)22/h2-9H,1H3,(H2,26,27,31).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea?
1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea has a molecular weight of 473.33 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea is sourced from PubChem (CID 54259745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).