1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea

C21H22F2N4O — CID 162645586

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C21H22F2N4O/c1-13-5-7-17(8-6-13)27-19(12-18(26-27)21(2,3)4)25-20(28)24-16-10-14(22)9-15(23)11-16/h5-12H,1-4H3,(H2,24,25,28)
InChIKeyKHLCSBFXTNFZAF-UHFFFAOYSA-N
MW384.43 g/mol
LogP5.40
Rot. Bonds3

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea (PubChem CID 162645586) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
PubChem CID162645586
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C21H22F2N4O/c1-13-5-7-17(8-6-13)27-19(12-18(26-27)21(2,3)4)25-20(28)24-16-10-14(22)9-15(23)11-16/h5-12H,1-4H3,(H2,24,25,28)
InChIKeyKHLCSBFXTNFZAF-UHFFFAOYSA-N
XLogP5.40
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-tert-butyl-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 58851667
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea
CID 91309352
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
CID 69110777
(4-methylphenyl) N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
CID 67091124
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1H-indol-3-yl)phenyl]urea
CID 141145760
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-methoxyacetamide
CID 42732681
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
CID 770901

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea (CID 162645586) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
The InChIKey is KHLCSBFXTNFZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-13-5-7-17(8-6-13)27-19(12-18(26-27)21(2,3)4)25-20(28)24-16-10-14(22)9-15(23)11-16/h5-12H,1-4H3,(H2,24,25,28).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea has a molecular weight of 384.43 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea is sourced from PubChem (CID 162645586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).