[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

C23H32N4O2 — CID 146100332

IUPAC[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCCn1nc2c(c1C(=O)N1CCN(Cc3ccccc3C)CC1)C[C@H](C)O[C@@H]2C
InChIInChI=1S/C23H32N4O2/c1-5-27-22(20-14-17(3)29-18(4)21(20)24-27)23(28)26-12-10-25(11-13-26)15-19-9-7-6-8-16(19)2/h6-9,17-18H,5,10-15H2,1-4H3/t17-,18+/m0/s1
InChIKeyNBVNKOYVNIDZFQ-ZWKOTPCHSA-N
MW396.54 g/mol
LogP3.19
Rot. Bonds4

About [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 146100332) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID146100332
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCCn1nc2c(c1C(=O)N1CCN(Cc3ccccc3C)CC1)C[C@H](C)O[C@@H]2C
InChIInChI=1S/C23H32N4O2/c1-5-27-22(20-14-17(3)29-18(4)21(20)24-27)23(28)26-12-10-25(11-13-26)15-19-9-7-6-8-16(19)2/h6-9,17-18H,5,10-15H2,1-4H3/t17-,18+/m0/s1
InChIKeyNBVNKOYVNIDZFQ-ZWKOTPCHSA-N
XLogP3.19
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146100155
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146093390
[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 146100288
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
3-[1-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]azetidin-3-yl]oxybenzonitrile
CID 146100323
(5S,7R)-2-ethyl-5,7-dimethyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146100267
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 4773706
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479029
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327249
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (CID 146100332) is [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is CCn1nc2c(c1C(=O)N1CCN(Cc3ccccc3C)CC1)C[C@H](C)O[C@@H]2C.
What is the InChIKey of [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is NBVNKOYVNIDZFQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-5-27-22(20-14-17(3)29-18(4)21(20)24-27)23(28)26-12-10-25(11-13-26)15-19-9-7-6-8-16(19)2/h6-9,17-18H,5,10-15H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 396.54 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 146100332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).