2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one

C19H18F3N5O2 — CID 137049285

IUPAC2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18F3N5O2/c1-11-14(17(29)26-8-6-12(7-9-26)19(20,21)22)10-23-27(11)18-24-15-5-3-2-4-13(15)16(28)25-18/h2-5,10,12H,6-9H2,1H3,(H,24,25,28)
InChIKeyBFOIAVWCFQBDNP-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.83
Rot. Bonds2

About 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one

2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one (PubChem CID 137049285) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one
PubChem CID137049285
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18F3N5O2/c1-11-14(17(29)26-8-6-12(7-9-26)19(20,21)22)10-23-27(11)18-24-15-5-3-2-4-13(15)16(28)25-18/h2-5,10,12H,6-9H2,1H3,(H,24,25,28)
InChIKeyBFOIAVWCFQBDNP-UHFFFAOYSA-N
XLogP2.83
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one (CID 137049285) is 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one is Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one?
The InChIKey is BFOIAVWCFQBDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-11-14(17(29)26-8-6-12(7-9-26)19(20,21)22)10-23-27(11)18-24-15-5-3-2-4-13(15)16(28)25-18/h2-5,10,12H,6-9H2,1H3,(H,24,25,28).
What are the key properties of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one?
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one has a molecular weight of 405.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137049285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).