1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

C21H30N4O — CID 70722109

IUPAC1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESCc1cc(-n2cccn2)ccc1CN1CCC(O)(CN2CCCCC2)C1
InChIInChI=1S/C21H30N4O/c1-18-14-20(25-12-5-9-22-25)7-6-19(18)15-24-13-8-21(26,17-24)16-23-10-3-2-4-11-23/h5-7,9,12,14,26H,2-4,8,10-11,13,15-17H2,1H3
InChIKeyNFDUTVVCPSNRCE-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.60
Rot. Bonds5

About 1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (PubChem CID 70722109) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
PubChem CID70722109
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESCc1cc(-n2cccn2)ccc1CN1CCC(O)(CN2CCCCC2)C1
InChIInChI=1S/C21H30N4O/c1-18-14-20(25-12-5-9-22-25)7-6-19(18)15-24-13-8-21(26,17-24)16-23-10-3-2-4-11-23/h5-7,9,12,14,26H,2-4,8,10-11,13,15-17H2,1H3
InChIKeyNFDUTVVCPSNRCE-UHFFFAOYSA-N
XLogP2.60
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (CID 70722109) is 1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is Cc1cc(-n2cccn2)ccc1CN1CCC(O)(CN2CCCCC2)C1.
What is the InChIKey of 1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The InChIKey is NFDUTVVCPSNRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-18-14-20(25-12-5-9-22-25)7-6-19(18)15-24-13-8-21(26,17-24)16-23-10-3-2-4-11-23/h5-7,9,12,14,26H,2-4,8,10-11,13,15-17H2,1H3.
What are the key properties of 1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol has a molecular weight of 354.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 70722109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).