N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide

C32H45N5O — CID 46078009

IUPACN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCC)Cc2c(C)nn(-c3ccccc3)c2N2CCN(CC)CC2)cc1
InChIInChI=1S/C32H45N5O/c1-5-8-10-13-27-16-18-28(19-17-27)32(38)36(20-6-2)25-30-26(4)33-37(29-14-11-9-12-15-29)31(30)35-23-21-34(7-3)22-24-35/h9,11-12,14-19H,5-8,10,13,20-25H2,1-4H3
InChIKeyQIFBCWHQUSHLGM-UHFFFAOYSA-N
MW515.75 g/mol
LogP6.11
Rot. Bonds12

About N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide (PubChem CID 46078009) has the molecular formula C32H45N5O and a molecular weight of 515.75 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide
PubChem CID46078009
Molecular FormulaC32H45N5O
Molecular Weight515.75 g/mol
Exact Mass515.36
IUPAC NameN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CCC)Cc2c(C)nn(-c3ccccc3)c2N2CCN(CC)CC2)cc1
InChIInChI=1S/C32H45N5O/c1-5-8-10-13-27-16-18-28(19-17-27)32(38)36(20-6-2)25-30-26(4)33-37(29-14-11-9-12-15-29)31(30)35-23-21-34(7-3)22-24-35/h9,11-12,14-19H,5-8,10,13,20-25H2,1-4H3
InChIKeyQIFBCWHQUSHLGM-UHFFFAOYSA-N
XLogP6.11
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide (CID 46078009) is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide is CCCCCc1ccc(C(=O)N(CCC)Cc2c(C)nn(-c3ccccc3)c2N2CCN(CC)CC2)cc1.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide?
The InChIKey is QIFBCWHQUSHLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O/c1-5-8-10-13-27-16-18-28(19-17-27)32(38)36(20-6-2)25-30-26(4)33-37(29-14-11-9-12-15-29)31(30)35-23-21-34(7-3)22-24-35/h9,11-12,14-19H,5-8,10,13,20-25H2,1-4H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide?
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide has a molecular weight of 515.75 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide is sourced from PubChem (CID 46078009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).