tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C19H22ClFN4O3 — CID 118071137

IUPACtert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1Cn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClFN4O3/c1-10-8-25-14(9-24(10)18(27)28-19(2,3)4)15(17(22)26)16(23-25)11-5-6-13(21)12(20)7-11/h5-7,10H,8-9H2,1-4H3,(H2,22,26)
InChIKeyWHBMTZVUEVTCSH-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118071137) has the molecular formula C19H22ClFN4O3 and a molecular weight of 408.86 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118071137
Molecular FormulaC19H22ClFN4O3
Molecular Weight408.86 g/mol
Exact Mass408.14
IUPAC Nametert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1Cn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClFN4O3/c1-10-8-25-14(9-24(10)18(27)28-19(2,3)4)15(17(22)26)16(23-25)11-5-6-13(21)12(20)7-11/h5-7,10H,8-9H2,1-4H3,(H2,22,26)
InChIKeyWHBMTZVUEVTCSH-UHFFFAOYSA-N
XLogP3.58
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118071137) is tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC1Cn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is WHBMTZVUEVTCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O3/c1-10-8-25-14(9-24(10)18(27)28-19(2,3)4)15(17(22)26)16(23-25)11-5-6-13(21)12(20)7-11/h5-7,10H,8-9H2,1-4H3,(H2,22,26).
What are the key properties of tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 408.86 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118071137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).