[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone

C22H32N4O3 — CID 71040648

IUPAC[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCc1nn(C2=CC=CC(O)C2)c(C)c1C(=O)N1CCC(N2C[C@H](C)[C@@H](O)C2)CC1
InChIInChI=1S/C22H32N4O3/c1-14-12-25(13-20(14)28)17-7-9-24(10-8-17)22(29)21-15(2)23-26(16(21)3)18-5-4-6-19(27)11-18/h4-6,14,17,19-20,27-28H,7-13H2,1-3H3/t14-,19?,20-/m0/s1
InChIKeyFHQZOXQVQYNBDZ-JUJMCKSGSA-N
MW400.52 g/mol
LogP1.58
Rot. Bonds3

About [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone

[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71040648) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone
PubChem CID71040648
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCc1nn(C2=CC=CC(O)C2)c(C)c1C(=O)N1CCC(N2C[C@H](C)[C@@H](O)C2)CC1
InChIInChI=1S/C22H32N4O3/c1-14-12-25(13-20(14)28)17-7-9-24(10-8-17)22(29)21-15(2)23-26(16(21)3)18-5-4-6-19(27)11-18/h4-6,14,17,19-20,27-28H,7-13H2,1-3H3/t14-,19?,20-/m0/s1
InChIKeyFHQZOXQVQYNBDZ-JUJMCKSGSA-N
XLogP1.58
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
CID 71040649
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
CID 67314808
[1-[5-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 89215270
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694964
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559904
[1-(3-hydroxyphenyl)-3,5-dimethylpyrazol-4-yl]-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]methanone
CID 71040672
1-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46492518
[1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55811317
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542802
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335

Frequently Asked Questions

What is the IUPAC name of [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone (CID 71040648) is [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone is Cc1nn(C2=CC=CC(O)C2)c(C)c1C(=O)N1CCC(N2C[C@H](C)[C@@H](O)C2)CC1.
What is the InChIKey of [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is FHQZOXQVQYNBDZ-JUJMCKSGSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-14-12-25(13-20(14)28)17-7-9-24(10-8-17)22(29)21-15(2)23-26(16(21)3)18-5-4-6-19(27)11-18/h4-6,14,17,19-20,27-28H,7-13H2,1-3H3/t14-,19?,20-/m0/s1.
What are the key properties of [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone?
[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 400.52 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71040648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).