[1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C28H35N5O — CID 162669244

IUPAC[1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1
InChIInChI=1S/C28H35N5O/c1-22-5-9-24(10-6-22)27-26(21-33(29-27)25-11-7-23(2)8-12-25)28(34)32-19-17-31(18-20-32)16-15-30-13-3-4-14-30/h5-12,21H,3-4,13-20H2,1-2H3
InChIKeyRVWKVJCXRUFDMH-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.01
Rot. Bonds6

About [1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

[1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 162669244) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is [1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID162669244
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name[1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1
InChIInChI=1S/C28H35N5O/c1-22-5-9-24(10-6-22)27-26(21-33(29-27)25-11-7-23(2)8-12-25)28(34)32-19-17-31(18-20-32)16-15-30-13-3-4-14-30/h5-12,21H,3-4,13-20H2,1-2H3
InChIKeyRVWKVJCXRUFDMH-UHFFFAOYSA-N
XLogP4.01
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 162669244) is [1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1.
What is the InChIKey of [1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is RVWKVJCXRUFDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-22-5-9-24(10-6-22)27-26(21-33(29-27)25-11-7-23(2)8-12-25)28(34)32-19-17-31(18-20-32)16-15-30-13-3-4-14-30/h5-12,21H,3-4,13-20H2,1-2H3.
What are the key properties of [1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 457.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 162669244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).