butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate

C19H23F3N4O2 — CID 175895011

IUPACbutyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
SMILESCCCCOC(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1
InChIInChI=1S/C19H23F3N4O2/c1-2-3-10-28-18(27)23-11-14-12-25(17-8-9-24-26(17)13-14)16-6-4-15(5-7-16)19(20,21)22/h4-9,14H,2-3,10-13H2,1H3,(H,23,27)
InChIKeyWWDFDROEOUNWDD-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.20
Rot. Bonds6

About butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate

butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate (PubChem CID 175895011) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
PubChem CID175895011
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Namebutyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
SMILESCCCCOC(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1
InChIInChI=1S/C19H23F3N4O2/c1-2-3-10-28-18(27)23-11-14-12-25(17-8-9-24-26(17)13-14)16-6-4-15(5-7-16)19(20,21)22/h4-9,14H,2-3,10-13H2,1H3,(H,23,27)
InChIKeyWWDFDROEOUNWDD-UHFFFAOYSA-N
XLogP4.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 168965861
tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate
CID 168965790
butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]amino]methyl]prop-2-enoate
CID 168966046
N-[[(6S)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 168965859
N-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945464
N-[[4-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 169043846
N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945486
N-[[(6R)-4-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945467
tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 168965853
ethyl 6-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 168965850
[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanol
CID 168965785
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970

Frequently Asked Questions

What is the IUPAC name of butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
The IUPAC name of butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate (CID 175895011) is butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate.
What is the SMILES notation for butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
The canonical SMILES for butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate is CCCCOC(=O)NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccnn2C1.
What is the InChIKey of butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
The InChIKey is WWDFDROEOUNWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-2-3-10-28-18(27)23-11-14-12-25(17-8-9-24-26(17)13-14)16-6-4-15(5-7-16)19(20,21)22/h4-9,14H,2-3,10-13H2,1H3,(H,23,27).
What are the key properties of butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate?
butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate has a molecular weight of 396.41 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate is sourced from PubChem (CID 175895011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).