N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride

C22H25Cl3N4O2 — CID 67248946

IUPACN-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride
SMILESCl.O=C(NN1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(O)cc2)C1
InChIInChI=1S/C22H24Cl2N4O2.ClH/c23-16-7-10-20(18(24)13-16)28-21(15-5-8-17(29)9-6-15)14-19(25-28)22(30)26-27-11-3-1-2-4-12-27;/h5-10,13,21,29H,1-4,11-12,14H2,(H,26,30);1H
InChIKeyDCWPAAZZXSIGKI-UHFFFAOYSA-N
MW483.83 g/mol
LogP5.34
Rot. Bonds4

About N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride

N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride (PubChem CID 67248946) has the molecular formula C22H25Cl3N4O2 and a molecular weight of 483.83 g/mol. Its IUPAC name is N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride
PubChem CID67248946
Molecular FormulaC22H25Cl3N4O2
Molecular Weight483.83 g/mol
Exact Mass482.10
IUPAC NameN-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride
SMILESCl.O=C(NN1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(O)cc2)C1
InChIInChI=1S/C22H24Cl2N4O2.ClH/c23-16-7-10-20(18(24)13-16)28-21(15-5-8-17(29)9-6-15)14-19(25-28)22(30)26-27-11-3-1-2-4-12-27;/h5-10,13,21,29H,1-4,11-12,14H2,(H,26,30);1H
InChIKeyDCWPAAZZXSIGKI-UHFFFAOYSA-N
XLogP5.34
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.83
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride (CID 67248946) is N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride is Cl.O=C(NN1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(O)cc2)C1.
What is the InChIKey of N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
The InChIKey is DCWPAAZZXSIGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2.ClH/c23-16-7-10-20(18(24)13-16)28-21(15-5-8-17(29)9-6-15)14-19(25-28)22(30)26-27-11-3-1-2-4-12-27;/h5-10,13,21,29H,1-4,11-12,14H2,(H,26,30);1H.
What are the key properties of N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride has a molecular weight of 483.83 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 67248946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).