[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride

C29H42Cl3N5O4 — CID 165111593

IUPAC[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride
SMILESCCCCCCCCCCCC(=O)OCn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCNCC2)n1.Cl
InChIInChI=1S/C29H41Cl2N5O4.ClH/c1-2-3-4-5-6-7-8-9-10-14-25(37)40-20-36-19-24(34-28(38)26-22(30)12-11-13-23(26)31)27(35-36)29(39)33-21-15-17-32-18-16-21;/h11-13,19,21,32H,2-10,14-18,20H2,1H3,(H,33,39)(H,34,38);1H
InChIKeyDNGFEPNTGSOKCA-UHFFFAOYSA-N
MW631.05 g/mol
LogP6.77
Rot. Bonds16

About [4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride

[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride (PubChem CID 165111593) has the molecular formula C29H42Cl3N5O4 and a molecular weight of 631.05 g/mol. Its IUPAC name is [4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride.

Molecular Properties

Compound Name[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride
PubChem CID165111593
Molecular FormulaC29H42Cl3N5O4
Molecular Weight631.05 g/mol
Exact Mass629.23
IUPAC Name[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride
SMILESCCCCCCCCCCCC(=O)OCn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCNCC2)n1.Cl
InChIInChI=1S/C29H41Cl2N5O4.ClH/c1-2-3-4-5-6-7-8-9-10-14-25(37)40-20-36-19-24(34-28(38)26-22(30)12-11-13-23(26)31)27(35-36)29(39)33-21-15-17-32-18-16-21;/h11-13,19,21,32H,2-10,14-18,20H2,1H3,(H,33,39)(H,34,38);1H
InChIKeyDNGFEPNTGSOKCA-UHFFFAOYSA-N
XLogP6.77
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.05
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride?
The IUPAC name of [4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride (CID 165111593) is [4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride.
What is the SMILES notation for [4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride?
The canonical SMILES for [4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride is CCCCCCCCCCCC(=O)OCn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCNCC2)n1.Cl.
What is the InChIKey of [4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride?
The InChIKey is DNGFEPNTGSOKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41Cl2N5O4.ClH/c1-2-3-4-5-6-7-8-9-10-14-25(37)40-20-36-19-24(34-28(38)26-22(30)12-11-13-23(26)31)27(35-36)29(39)33-21-15-17-32-18-16-21;/h11-13,19,21,32H,2-10,14-18,20H2,1H3,(H,33,39)(H,34,38);1H.
What are the key properties of [4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride?
[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride has a molecular weight of 631.05 g/mol, XLogP of 6.77, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride is sourced from PubChem (CID 165111593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).