N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide

C21H18ClF2N5O — CID 171069238

IUPACN-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C21H18ClF2N5O/c1-21(2,3)28-20(30)11-7-8-15-16(9-11)29-19(12(22)10-25-29)27-18(26-15)17-13(23)5-4-6-14(17)24/h4-10H,1-3H3,(H,26,27)(H,28,30)
InChIKeyZFWNDHMMEOYQSP-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.84
Rot. Bonds2

About N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide

N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (PubChem CID 171069238) has the molecular formula C21H18ClF2N5O and a molecular weight of 429.86 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
PubChem CID171069238
Molecular FormulaC21H18ClF2N5O
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC NameN-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C21H18ClF2N5O/c1-21(2,3)28-20(30)11-7-8-15-16(9-11)29-19(12(22)10-25-29)27-18(26-15)17-13(23)5-4-6-14(17)24/h4-10H,1-3H3,(H,26,27)(H,28,30)
InChIKeyZFWNDHMMEOYQSP-UHFFFAOYSA-N
XLogP4.84
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (CID 171069238) is N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is CC(C)(C)NC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2.
What is the InChIKey of N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The InChIKey is ZFWNDHMMEOYQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O/c1-21(2,3)28-20(30)11-7-8-15-16(9-11)29-19(12(22)10-25-29)27-18(26-15)17-13(23)5-4-6-14(17)24/h4-10H,1-3H3,(H,26,27)(H,28,30).
What are the key properties of N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide has a molecular weight of 429.86 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is sourced from PubChem (CID 171069238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).