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

C23H27F6N5O2 — CID 90460929

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN1CCN(Cc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C23H27F6N5O2/c1-31-5-7-32(8-6-31)13-19-12-20-14-33(3-2-4-34(20)30-19)21(35)36-15-16-9-17(22(24,25)26)11-18(10-16)23(27,28)29/h9-12H,2-8,13-15H2,1H3
InChIKeyHPGUZJFULRUZAA-UHFFFAOYSA-N
MW519.49 g/mol
LogP4.21
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90460929) has the molecular formula C23H27F6N5O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90460929
Molecular FormulaC23H27F6N5O2
Molecular Weight519.49 g/mol
Exact Mass519.21
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN1CCN(Cc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C23H27F6N5O2/c1-31-5-7-32(8-6-31)13-19-12-20-14-33(3-2-4-34(20)30-19)21(35)36-15-16-9-17(22(24,25)26)11-18(10-16)23(27,28)29/h9-12H,2-8,13-15H2,1H3
InChIKeyHPGUZJFULRUZAA-UHFFFAOYSA-N
XLogP4.21
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90460929) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CN1CCN(Cc2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is HPGUZJFULRUZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6N5O2/c1-31-5-7-32(8-6-31)13-19-12-20-14-33(3-2-4-34(20)30-19)21(35)36-15-16-9-17(22(24,25)26)11-18(10-16)23(27,28)29/h9-12H,2-8,13-15H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 519.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[(4-methylpiperazin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90460929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).