7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid

C19H14F3N5O2 — CID 164617273

IUPAC7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid
SMILESO=C(O)C1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIInChI=1S/C19H14F3N5O2/c20-19(21,22)17-12(7-24-27-17)16-10-5-8(18(28)29)1-2-9(10)15-11-6-23-26-13(11)3-4-14(15)25-16/h3-4,6-8H,1-2,5H2,(H,23,26)(H,24,27)(H,28,29)
InChIKeyPYNZOSMHGRMUTM-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.71
Rot. Bonds2

About 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid

7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid (PubChem CID 164617273) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid.

Molecular Properties

Compound Name7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid
PubChem CID164617273
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid
SMILESO=C(O)C1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIInChI=1S/C19H14F3N5O2/c20-19(21,22)17-12(7-24-27-17)16-10-5-8(18(28)29)1-2-9(10)15-11-6-23-26-13(11)3-4-14(15)25-16/h3-4,6-8H,1-2,5H2,(H,23,26)(H,24,27)(H,28,29)
InChIKeyPYNZOSMHGRMUTM-UHFFFAOYSA-N
XLogP3.71
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid?
The IUPAC name of 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid (CID 164617273) is 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid.
What is the SMILES notation for 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid?
The canonical SMILES for 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid is O=C(O)C1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1.
What is the InChIKey of 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid?
The InChIKey is PYNZOSMHGRMUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c20-19(21,22)17-12(7-24-27-17)16-10-5-8(18(28)29)1-2-9(10)15-11-6-23-26-13(11)3-4-14(15)25-16/h3-4,6-8H,1-2,5H2,(H,23,26)(H,24,27)(H,28,29).
What are the key properties of 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid?
7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid has a molecular weight of 401.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid is sourced from PubChem (CID 164617273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).