1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea

C16H19F2N5O2 — CID 2809453

IUPAC1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(C(=O)NNC(=O)Nc2ccc(F)cc2F)nn1C(C)(C)C
InChIInChI=1S/C16H19F2N5O2/c1-9-7-13(22-23(9)16(2,3)4)14(24)20-21-15(25)19-12-6-5-10(17)8-11(12)18/h5-8H,1-4H3,(H,20,24)(H2,19,21,25)
InChIKeyBQRQQRIXQXEVHA-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.69
Rot. Bonds2

About 1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea

1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea (PubChem CID 2809453) has the molecular formula C16H19F2N5O2 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea
PubChem CID2809453
Molecular FormulaC16H19F2N5O2
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(C(=O)NNC(=O)Nc2ccc(F)cc2F)nn1C(C)(C)C
InChIInChI=1S/C16H19F2N5O2/c1-9-7-13(22-23(9)16(2,3)4)14(24)20-21-15(25)19-12-6-5-10(17)8-11(12)18/h5-8H,1-4H3,(H,20,24)(H2,19,21,25)
InChIKeyBQRQQRIXQXEVHA-UHFFFAOYSA-N
XLogP2.69
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea (CID 2809453) is 1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea is Cc1cc(C(=O)NNC(=O)Nc2ccc(F)cc2F)nn1C(C)(C)C.
What is the InChIKey of 1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea?
The InChIKey is BQRQQRIXQXEVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2/c1-9-7-13(22-23(9)16(2,3)4)14(24)20-21-15(25)19-12-6-5-10(17)8-11(12)18/h5-8H,1-4H3,(H,20,24)(H2,19,21,25).
What are the key properties of 1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea?
1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea has a molecular weight of 351.36 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 2809453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).