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

C19H19F6N5O3 — CID 90460672

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESNC(=O)C(N)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H19F6N5O3/c20-18(21,22)11-4-10(5-12(6-11)19(23,24)25)9-33-17(32)29-2-1-3-30-13(8-29)7-14(28-30)15(26)16(27)31/h4-7,15H,1-3,8-9,26H2,(H2,27,31)
InChIKeyMWPSMRRPSFAGCL-UHFFFAOYSA-N
MW479.38 g/mol
LogP2.95
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460672) has the molecular formula C19H19F6N5O3 and a molecular weight of 479.38 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460672
Molecular FormulaC19H19F6N5O3
Molecular Weight479.38 g/mol
Exact Mass479.14
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESNC(=O)C(N)c1cc2n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H19F6N5O3/c20-18(21,22)11-4-10(5-12(6-11)19(23,24)25)9-33-17(32)29-2-1-3-30-13(8-29)7-14(28-30)15(26)16(27)31/h4-7,15H,1-3,8-9,26H2,(H2,27,31)
InChIKeyMWPSMRRPSFAGCL-UHFFFAOYSA-N
XLogP2.95
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460672) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-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-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is NC(=O)C(N)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-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is MWPSMRRPSFAGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N5O3/c20-18(21,22)11-4-10(5-12(6-11)19(23,24)25)9-33-17(32)29-2-1-3-30-13(8-29)7-14(28-30)15(26)16(27)31/h4-7,15H,1-3,8-9,26H2,(H2,27,31).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 479.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).