[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone

C21H27N3O3 — CID 146102968

IUPAC[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1ccc(C2CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-13-12-18-19(14(2)27-13)22-23-20(18)21(25)24-10-8-16(9-11-24)15-4-6-17(26-3)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyKVALMJNJUDJWAY-UONOGXRCSA-N
MW369.47 g/mol
LogP3.46
Rot. Bonds3

About [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone

[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone (PubChem CID 146102968) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone
PubChem CID146102968
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1ccc(C2CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-13-12-18-19(14(2)27-13)22-23-20(18)21(25)24-10-8-16(9-11-24)15-4-6-17(26-3)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyKVALMJNJUDJWAY-UONOGXRCSA-N
XLogP3.46
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(4-pyridin-3-ylpiperidin-1-yl)methanone
CID 146115378
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 146101470
(4-cyclopentylpiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102963
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 146115195
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 146102568
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(1,8-naphthyridin-2-yl)piperidin-1-yl]methanone
CID 146111343
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methanone
CID 146115320
7-azaspiro[3.5]nonan-7-yl-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146103176
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(9-hydroxy-3-azaspiro[5.5]undecan-3-yl)methanone
CID 167798377
(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146115488
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone
CID 146103051
(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102981

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone?
The IUPAC name of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone (CID 146102968) is [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone?
The canonical SMILES for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone is COc1ccc(C2CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)cc1.
What is the InChIKey of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone?
The InChIKey is KVALMJNJUDJWAY-UONOGXRCSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13-12-18-19(14(2)27-13)22-23-20(18)21(25)24-10-8-16(9-11-24)15-4-6-17(26-3)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone?
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone has a molecular weight of 369.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 146102968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).