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

C22H32N4O2 — CID 71040649

IUPAC[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
SMILESCc1nn(C2=CC=CC(O)C2)c(C)c1C(=O)N1CCC(N2CCC(C)C2)CC1
InChIInChI=1S/C22H32N4O2/c1-15-7-10-25(14-15)18-8-11-24(12-9-18)22(28)21-16(2)23-26(17(21)3)19-5-4-6-20(27)13-19/h4-6,15,18,20,27H,7-14H2,1-3H3
InChIKeyPDGPWOZGBDLTRL-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.61
Rot. Bonds3

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

[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone (PubChem CID 71040649) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-(3-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-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
PubChem CID71040649
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
SMILESCc1nn(C2=CC=CC(O)C2)c(C)c1C(=O)N1CCC(N2CCC(C)C2)CC1
InChIInChI=1S/C22H32N4O2/c1-15-7-10-25(14-15)18-8-11-24(12-9-18)22(28)21-16(2)23-26(17(21)3)19-5-4-6-20(27)13-19/h4-6,15,18,20,27H,7-14H2,1-3H3
InChIKeyPDGPWOZGBDLTRL-UHFFFAOYSA-N
XLogP2.61
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-(3-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-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone (CID 71040649) is [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-(3-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-(3-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-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone is Cc1nn(C2=CC=CC(O)C2)c(C)c1C(=O)N1CCC(N2CCC(C)C2)CC1.
What is the InChIKey of [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone?
The InChIKey is PDGPWOZGBDLTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-15-7-10-25(14-15)18-8-11-24(12-9-18)22(28)21-16(2)23-26(17(21)3)19-5-4-6-20(27)13-19/h4-6,15,18,20,27H,7-14H2,1-3H3.
What are the key properties of [1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone?
[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone has a molecular weight of 384.52 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-methylpyrrolidin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 71040649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).