4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile

C21H25N5O2 — CID 167842284

IUPAC4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(c3ccc(C#N)cc3)CC2)[C@H](C)O1
InChIInChI=1S/C21H25N5O2/c1-14-12-18-19(15(2)28-14)23-24(3)20(18)21(27)26-10-8-25(9-11-26)17-6-4-16(13-22)5-7-17/h4-7,14-15H,8-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyFZWVITPDOHLPAE-CABCVRRESA-N
MW379.46 g/mol
LogP2.28
Rot. Bonds2

About 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile

4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 167842284) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID167842284
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(c3ccc(C#N)cc3)CC2)[C@H](C)O1
InChIInChI=1S/C21H25N5O2/c1-14-12-18-19(15(2)28-14)23-24(3)20(18)21(27)26-10-8-25(9-11-26)17-6-4-16(13-22)5-7-17/h4-7,14-15H,8-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyFZWVITPDOHLPAE-CABCVRRESA-N
XLogP2.28
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

3-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 146093541
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146100536
1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one
CID 146093531
(5R,7S)-N-[(5-cyano-3-pyridinyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146100517
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
(4-cyclopropylpiperidin-1-yl)-[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
CID 146100159
[(5S,7R)-2-ethyl-5,7-dimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 146100266
[(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
4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 143289155
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
(5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146101148
(5R,7S)-N-[(1-hydroxycyclobutyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146100387

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile (CID 167842284) is 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile is C[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(c3ccc(C#N)cc3)CC2)[C@H](C)O1.
What is the InChIKey of 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is FZWVITPDOHLPAE-CABCVRRESA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-12-18-19(15(2)28-14)23-24(3)20(18)21(27)26-10-8-25(9-11-26)17-6-4-16(13-22)5-7-17/h4-7,14-15H,8-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile?
4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 379.46 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 167842284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).