[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone

C24H29N5O — CID 46427084

IUPAC[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cnn(-c4ccccn4)c3C(C)C)CC2)c1
InChIInChI=1S/C24H29N5O/c1-18(2)23-21(16-26-29(23)22-9-4-5-10-25-22)24(30)28-13-11-27(12-14-28)17-20-8-6-7-19(3)15-20/h4-10,15-16,18H,11-14,17H2,1-3H3
InChIKeyLADCBKYYSZQNAM-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.66
Rot. Bonds5

About [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone (PubChem CID 46427084) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
PubChem CID46427084
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cnn(-c4ccccn4)c3C(C)C)CC2)c1
InChIInChI=1S/C24H29N5O/c1-18(2)23-21(16-26-29(23)22-9-4-5-10-25-22)24(30)28-13-11-27(12-14-28)17-20-8-6-7-19(3)15-20/h4-10,15-16,18H,11-14,17H2,1-3H3
InChIKeyLADCBKYYSZQNAM-UHFFFAOYSA-N
XLogP3.66
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone (CID 46427084) is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone is Cc1cccc(CN2CCN(C(=O)c3cnn(-c4ccccn4)c3C(C)C)CC2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The InChIKey is LADCBKYYSZQNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-18(2)23-21(16-26-29(23)22-9-4-5-10-25-22)24(30)28-13-11-27(12-14-28)17-20-8-6-7-19(3)15-20/h4-10,15-16,18H,11-14,17H2,1-3H3.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone has a molecular weight of 403.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 46427084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).