12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene

C19H10F3N5O2 — CID 155151638

IUPAC12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene
SMILESFC(F)(F)c1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2cc3c(cc12)OCO3
InChIInChI=1S/C19H10F3N5O2/c20-19(21,22)18-11(6-24-27-18)17-9-4-15-14(28-7-29-15)3-8(9)16-10-5-23-26-12(10)1-2-13(16)25-17/h1-6H,7H2,(H,23,26)(H,24,27)
InChIKeySXJNZSSQGXWYNG-UHFFFAOYSA-N
MW397.32 g/mol
LogP4.40
Rot. Bonds1

About 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene

12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene (PubChem CID 155151638) has the molecular formula C19H10F3N5O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene.

Molecular Properties

Compound Name12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene
PubChem CID155151638
Molecular FormulaC19H10F3N5O2
Molecular Weight397.32 g/mol
Exact Mass397.08
IUPAC Name12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene
SMILESFC(F)(F)c1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2cc3c(cc12)OCO3
InChIInChI=1S/C19H10F3N5O2/c20-19(21,22)18-11(6-24-27-18)17-9-4-15-14(28-7-29-15)3-8(9)16-10-5-23-26-12(10)1-2-13(16)25-17/h1-6H,7H2,(H,23,26)(H,24,27)
InChIKeySXJNZSSQGXWYNG-UHFFFAOYSA-N
XLogP4.40
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-Nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene
CID 118711719
5,7-Dioxa-11,14,15-triazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaene
CID 136239467
1-(3,4-dimethylphenyl)-3-phenyl-1H-[1,3]dioxolo[4,5-g]pyrazolo[4,3-c]quinoline
CID 15990599
[2-methoxy-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
CID 153521574
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
CID 22978132
4-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]pyridine
CID 155559779
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-1H-[1,3]dioxolo[4,5-g]pyrazolo[4,3-c]quinoline
CID 15990624
1-(5,6-Dimethoxy-1H-indazol-3-yl)-6,7-dimethoxyisoquinoline
CID 363871
6-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine
CID 66552798
5-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydro-[1,3]dioxolo[4,5-b]phenanthridine
CID 172462287
1,3-bis(4-fluorophenyl)-1H-[1,3]dioxolo[4,5-g]pyrazolo[4,3-c]quinoline
CID 20852655
1-(3-fluorophenyl)-3-(4-fluorophenyl)-1H-[1,3]dioxolo[4,5-g]pyrazolo[4,3-c]quinoline
CID 20852687

Frequently Asked Questions

What is the IUPAC name of 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene?
The IUPAC name of 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene (CID 155151638) is 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene.
What is the SMILES notation for 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene?
The canonical SMILES for 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene is FC(F)(F)c1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2cc3c(cc12)OCO3.
What is the InChIKey of 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene?
The InChIKey is SXJNZSSQGXWYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N5O2/c20-19(21,22)18-11(6-24-27-18)17-9-4-15-14(28-7-29-15)3-8(9)16-10-5-23-26-12(10)1-2-13(16)25-17/h1-6H,7H2,(H,23,26)(H,24,27).
What are the key properties of 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene?
12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene has a molecular weight of 397.32 g/mol, XLogP of 4.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene is sourced from PubChem (CID 155151638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).