tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate

C19H25FN4O2 — CID 174993163

IUPACtert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C19H25FN4O2/c1-13-12-23(18(25)26-19(2,3)4)5-6-24(13)17-8-14(7-16(20)9-17)15-10-21-22-11-15/h7-11,13H,5-6,12H2,1-4H3,(H,21,22)
InChIKeyNRDHZJGHNBPFGD-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate (PubChem CID 174993163) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate
PubChem CID174993163
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Nametert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C19H25FN4O2/c1-13-12-23(18(25)26-19(2,3)4)5-6-24(13)17-8-14(7-16(20)9-17)15-10-21-22-11-15/h7-11,13H,5-6,12H2,1-4H3,(H,21,22)
InChIKeyNRDHZJGHNBPFGD-UHFFFAOYSA-N
XLogP3.66
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
(5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
CID 121448637
(5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
CID 159597636
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate (CID 174993163) is tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)cc(-c2cn[nH]c2)c1.
What is the InChIKey of tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is NRDHZJGHNBPFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-13-12-23(18(25)26-19(2,3)4)5-6-24(13)17-8-14(7-16(20)9-17)15-10-21-22-11-15/h7-11,13H,5-6,12H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 360.43 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 174993163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).