tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate

C16H20FN5O2 — CID 139501344

IUPACtert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate
SMILES[H]/N=C(\N)c1cc(NC(=O)OC(C)(C)C)n(Cc2ccccc2F)n1
InChIInChI=1S/C16H20FN5O2/c1-16(2,3)24-15(23)20-13-8-12(14(18)19)21-22(13)9-10-6-4-5-7-11(10)17/h4-8H,9H2,1-3H3,(H3,18,19)(H,20,23)
InChIKeyNOILXZCIMLHBOZ-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate

tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate (PubChem CID 139501344) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate
PubChem CID139501344
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Nametert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate
SMILES[H]/N=C(\N)c1cc(NC(=O)OC(C)(C)C)n(Cc2ccccc2F)n1
InChIInChI=1S/C16H20FN5O2/c1-16(2,3)24-15(23)20-13-8-12(14(18)19)21-22(13)9-10-6-4-5-7-11(10)17/h4-8H,9H2,1-3H3,(H3,18,19)(H,20,23)
InChIKeyNOILXZCIMLHBOZ-UHFFFAOYSA-N
XLogP2.70
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Tert-Butyl [3-({[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]carbamoyl}amino)propyl]carbamate
CID 71305045
N-(2-fluorophenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815489
1-(2-Benzyl-5-methylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
CID 48750778
N-[3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl]-N'-(5-fluoro-2-methylphenyl)urea
CID 2811924
(4-{4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzyl}-phenyl)-carbamic acid tert-butyl ester
CID 44286141
1-(1-Benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-fluorophenyl)urea
CID 71812970
1-(1-Benzyl-3-cyclopropylpyrazol-5-yl)-3-(4-fluorophenyl)urea
CID 71812973
1-[1-Benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea
CID 118715831
1-[1-Benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea
CID 118715835
1-[1-Benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea
CID 118715840
1-[3-(2-Methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-(4-methylphenyl)urea
CID 118715847
1-[3-(2-Methylcyclopropyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118715849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate (CID 139501344) is tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate is [H]/N=C(\N)c1cc(NC(=O)OC(C)(C)C)n(Cc2ccccc2F)n1.
What is the InChIKey of tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate?
The InChIKey is NOILXZCIMLHBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-16(2,3)24-15(23)20-13-8-12(14(18)19)21-22(13)9-10-6-4-5-7-11(10)17/h4-8H,9H2,1-3H3,(H3,18,19)(H,20,23).
What are the key properties of tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate?
tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate has a molecular weight of 333.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-carbamimidoyl-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 139501344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).