1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea

C19H28FN5O — CID 42684878

IUPAC1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)(C)c1nn(C(C)(C)C)c(N)c1NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H28FN5O/c1-18(2,3)15-14(16(21)25(24-15)19(4,5)6)23-17(26)22-11-12-7-9-13(20)10-8-12/h7-10H,11,21H2,1-6H3,(H2,22,23,26)
InChIKeyPUEJPHPRGORHJD-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.98
Rot. Bonds3

About 1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea

1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 42684878) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID42684878
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)(C)c1nn(C(C)(C)C)c(N)c1NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H28FN5O/c1-18(2,3)15-14(16(21)25(24-15)19(4,5)6)23-17(26)22-11-12-7-9-13(20)10-8-12/h7-10H,11,21H2,1-6H3,(H2,22,23,26)
InChIKeyPUEJPHPRGORHJD-UHFFFAOYSA-N
XLogP3.98
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
CID 42873178
1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
CID 42685008
N'-[(4-fluorophenyl)methyl]-2,2-dimethylbutanediamide
CID 21268066
1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108867688
1-[(4-fluorophenyl)methyl]-3-(2-hydroxy-4-methoxy-2-methylbutyl)urea
CID 134161141
N-[[4-[(4-fluorophenyl)methylcarbamoylamino]phenyl]methyl]propanamide
CID 156825130
1-N'-tert-butyl-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975813
1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 11269442
N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 25474927
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
1-(4-amino-3-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea
CID 108867663

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea (CID 42684878) is 1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea is CC(C)(C)c1nn(C(C)(C)C)c(N)c1NC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is PUEJPHPRGORHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-18(2,3)15-14(16(21)25(24-15)19(4,5)6)23-17(26)22-11-12-7-9-13(20)10-8-12/h7-10H,11,21H2,1-6H3,(H2,22,23,26).
What are the key properties of 1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea?
1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 361.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 42684878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).