[3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C18H16F6N4O3 — CID 86345554

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESNC(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H16F6N4O3/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-31-16(30)27-2-1-3-28-13(8-27)7-14(26-28)15(25)29/h4-7H,1-3,8-9H2,(H2,25,29)
InChIKeyJLXBTSVCDYILHT-UHFFFAOYSA-N
MW450.34 g/mol
LogP3.56
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 86345554) has the molecular formula C18H16F6N4O3 and a molecular weight of 450.34 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID86345554
Molecular FormulaC18H16F6N4O3
Molecular Weight450.34 g/mol
Exact Mass450.11
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESNC(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H16F6N4O3/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-31-16(30)27-2-1-3-28-13(8-27)7-14(26-28)15(25)29/h4-7H,1-3,8-9H2,(H2,25,29)
InChIKeyJLXBTSVCDYILHT-UHFFFAOYSA-N
XLogP3.56
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate with MolForge

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Related Compounds

Chem-US-00093
CID 118394490
Chem-US-00092
CID 118394524
Chem-US-00091
CID 118394536
US10793580, Example 45
CID 146216809
US10793580, Example 97
CID 146216823
US10793580, Example 67
CID 146216842
US10793580, Example 62
CID 146216888
US10793580, Example 73
CID 146216902
US10793580, Example 74
CID 146216903
US10793580, Example 23
CID 146216918
US10793580, Example 68
CID 146216962
US10793580, Example 71
CID 146216968

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 86345554) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is NC(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is JLXBTSVCDYILHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N4O3/c19-17(20,21)11-4-10(5-12(6-11)18(22,23)24)9-31-16(30)27-2-1-3-28-13(8-27)7-14(26-28)15(25)29/h4-7H,1-3,8-9H2,(H2,25,29).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 450.34 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 86345554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).