N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H18F3N3O3 — CID 97275977

IUPACN-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cccc2c1OC[C@@H](CNC(=O)c1cc(C(F)(F)F)nn1C)C2
InChIInChI=1S/C17H18F3N3O3/c1-23-12(7-14(22-23)17(18,19)20)16(24)21-8-10-6-11-4-3-5-13(25-2)15(11)26-9-10/h3-5,7,10H,6,8-9H2,1-2H3,(H,21,24)/t10-/m1/s1
InChIKeyGXDOUSAXGYYQRE-SNVBAGLBSA-N
MW369.34 g/mol
LogP2.43
Rot. Bonds4

About N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 97275977) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID97275977
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC NameN-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cccc2c1OC[C@@H](CNC(=O)c1cc(C(F)(F)F)nn1C)C2
InChIInChI=1S/C17H18F3N3O3/c1-23-12(7-14(22-23)17(18,19)20)16(24)21-8-10-6-11-4-3-5-13(25-2)15(11)26-9-10/h3-5,7,10H,6,8-9H2,1-2H3,(H,21,24)/t10-/m1/s1
InChIKeyGXDOUSAXGYYQRE-SNVBAGLBSA-N
XLogP2.43
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 97275977) is N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1cccc2c1OC[C@@H](CNC(=O)c1cc(C(F)(F)F)nn1C)C2.
What is the InChIKey of N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GXDOUSAXGYYQRE-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-23-12(7-14(22-23)17(18,19)20)16(24)21-8-10-6-11-4-3-5-13(25-2)15(11)26-9-10/h3-5,7,10H,6,8-9H2,1-2H3,(H,21,24)/t10-/m1/s1.
What are the key properties of N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 369.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 97275977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).