(5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide

C18H22FN3O3 — CID 146093329

IUPAC(5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
SMILESCOc1ccc(F)c(CNC(=O)c2c3c(nn2C)[C@H](C)O[C@H](C)C3)c1
InChIInChI=1S/C18H22FN3O3/c1-10-7-14-16(11(2)25-10)21-22(3)17(14)18(23)20-9-12-8-13(24-4)5-6-15(12)19/h5-6,8,10-11H,7,9H2,1-4H3,(H,20,23)/t10-,11+/m1/s1
InChIKeyKQSCTBFZZPXHJR-MNOVXSKESA-N
MW347.39 g/mol
LogP2.52
Rot. Bonds4

About (5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide

(5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide (PubChem CID 146093329) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
PubChem CID146093329
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
SMILESCOc1ccc(F)c(CNC(=O)c2c3c(nn2C)[C@H](C)O[C@H](C)C3)c1
InChIInChI=1S/C18H22FN3O3/c1-10-7-14-16(11(2)25-10)21-22(3)17(14)18(23)20-9-12-8-13(24-4)5-6-15(12)19/h5-6,8,10-11H,7,9H2,1-4H3,(H,20,23)/t10-,11+/m1/s1
InChIKeyKQSCTBFZZPXHJR-MNOVXSKESA-N
XLogP2.52
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide (CID 146093329) is (5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide is COc1ccc(F)c(CNC(=O)c2c3c(nn2C)[C@H](C)O[C@H](C)C3)c1.
What is the InChIKey of (5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The InChIKey is KQSCTBFZZPXHJR-MNOVXSKESA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-10-7-14-16(11(2)25-10)21-22(3)17(14)18(23)20-9-12-8-13(24-4)5-6-15(12)19/h5-6,8,10-11H,7,9H2,1-4H3,(H,20,23)/t10-,11+/m1/s1.
What are the key properties of (5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
(5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide is sourced from PubChem (CID 146093329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).