tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate

C18H22FN5O4 — CID 75452074

IUPACtert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NNC(=O)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5O4/c1-18(2,3)28-17(27)20-10-8-15(25)21-22-16(26)14-9-11-24(23-14)13-6-4-12(19)5-7-13/h4-7,9,11H,8,10H2,1-3H3,(H,20,27)(H,21,25)(H,22,26)
InChIKeyXSJZOVRYLRGWBO-UHFFFAOYSA-N
MW391.40 g/mol
LogP1.69
Rot. Bonds5

About tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate (PubChem CID 75452074) has the molecular formula C18H22FN5O4 and a molecular weight of 391.40 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate
PubChem CID75452074
Molecular FormulaC18H22FN5O4
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Nametert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NNC(=O)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5O4/c1-18(2,3)28-17(27)20-10-8-15(25)21-22-16(26)14-9-11-24(23-14)13-6-4-12(19)5-7-13/h4-7,9,11H,8,10H2,1-3H3,(H,20,27)(H,21,25)(H,22,26)
InChIKeyXSJZOVRYLRGWBO-UHFFFAOYSA-N
XLogP1.69
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamidopropyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 38047231
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 55650471
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
1-(3-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]pyrazole-3-carbohydrazide
CID 47879002
tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108920191
tert-butyl N-[2-[4-(tetrazol-1-yl)anilino]ethyl]carbamate
CID 103818149
1-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)pentyl]pyrazole-3-carboxamide
CID 111662239
1-phenyl-N'-(2-phenylacetyl)pyrazole-3-carbohydrazide
CID 46450468
N-cyclooctyl-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 38701604
N-[4-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 38825065
methyl 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-methylpentanoate
CID 78868120
3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 84588965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate (CID 75452074) is tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NNC(=O)c1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate?
The InChIKey is XSJZOVRYLRGWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4/c1-18(2,3)28-17(27)20-10-8-15(25)21-22-16(26)14-9-11-24(23-14)13-6-4-12(19)5-7-13/h4-7,9,11H,8,10H2,1-3H3,(H,20,27)(H,21,25)(H,22,26).
What are the key properties of tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate has a molecular weight of 391.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[1-(4-fluorophenyl)pyrazole-3-carbonyl]hydrazinyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 75452074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).