N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane

C24H29ClN4O2 — CID 169144395

IUPACN-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane
SMILESCC.Nc1cc(Cl)cc(NC(=O)c2cnn(C3CCCC3OCc3ccccc3)c2)c1
InChIInChI=1S/C22H23ClN4O2.C2H6/c23-17-9-18(24)11-19(10-17)26-22(28)16-12-25-27(13-16)20-7-4-8-21(20)29-14-15-5-2-1-3-6-15;1-2/h1-3,5-6,9-13,20-21H,4,7-8,14,24H2,(H,26,28);1-2H3
InChIKeyDZBYUEPNDJSUJJ-UHFFFAOYSA-N
MW440.98 g/mol
LogP5.71
Rot. Bonds6

About N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane

N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane (PubChem CID 169144395) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane.

Molecular Properties

Compound NameN-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane
PubChem CID169144395
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC NameN-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane
SMILESCC.Nc1cc(Cl)cc(NC(=O)c2cnn(C3CCCC3OCc3ccccc3)c2)c1
InChIInChI=1S/C22H23ClN4O2.C2H6/c23-17-9-18(24)11-19(10-17)26-22(28)16-12-25-27(13-16)20-7-4-8-21(20)29-14-15-5-2-1-3-6-15;1-2/h1-3,5-6,9-13,20-21H,4,7-8,14,24H2,(H,26,28);1-2H3
InChIKeyDZBYUEPNDJSUJJ-UHFFFAOYSA-N
XLogP5.71
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane?
The IUPAC name of N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane (CID 169144395) is N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane.
What is the SMILES notation for N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane?
The canonical SMILES for N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane is CC.Nc1cc(Cl)cc(NC(=O)c2cnn(C3CCCC3OCc3ccccc3)c2)c1.
What is the InChIKey of N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane?
The InChIKey is DZBYUEPNDJSUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2.C2H6/c23-17-9-18(24)11-19(10-17)26-22(28)16-12-25-27(13-16)20-7-4-8-21(20)29-14-15-5-2-1-3-6-15;1-2/h1-3,5-6,9-13,20-21H,4,7-8,14,24H2,(H,26,28);1-2H3.
What are the key properties of N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane?
N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane has a molecular weight of 440.98 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-chlorophenyl)-1-(2-phenylmethoxycyclopentyl)pyrazole-4-carboxamide;ethane is sourced from PubChem (CID 169144395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).