5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride

C22H32Cl2N4O3 — CID 69053496

IUPAC5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride
SMILESCc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1CC(O)CN.Cl
InChIInChI=1S/C22H31ClN4O3.ClH/c1-15-10-20(26-27(15)13-17(28)12-24)16-6-7-19(23)18(11-16)21(29)25-14-22(30)8-4-2-3-5-9-22;/h6-7,10-11,17,28,30H,2-5,8-9,12-14,24H2,1H3,(H,25,29);1H
InChIKeyWABOPISTAPYJDC-UHFFFAOYSA-N
MW471.43 g/mol
LogP3.07
Rot. Bonds7

About 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride

5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride (PubChem CID 69053496) has the molecular formula C22H32Cl2N4O3 and a molecular weight of 471.43 g/mol. Its IUPAC name is 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride
PubChem CID69053496
Molecular FormulaC22H32Cl2N4O3
Molecular Weight471.43 g/mol
Exact Mass470.19
IUPAC Name5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride
SMILESCc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1CC(O)CN.Cl
InChIInChI=1S/C22H31ClN4O3.ClH/c1-15-10-20(26-27(15)13-17(28)12-24)16-6-7-19(23)18(11-16)21(29)25-14-22(30)8-4-2-3-5-9-22;/h6-7,10-11,17,28,30H,2-5,8-9,12-14,24H2,1H3,(H,25,29);1H
InChIKeyWABOPISTAPYJDC-UHFFFAOYSA-N
XLogP3.07
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride?
The IUPAC name of 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride (CID 69053496) is 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride.
What is the SMILES notation for 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride?
The canonical SMILES for 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride is Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1CC(O)CN.Cl.
What is the InChIKey of 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride?
The InChIKey is WABOPISTAPYJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O3.ClH/c1-15-10-20(26-27(15)13-17(28)12-24)16-6-7-19(23)18(11-16)21(29)25-14-22(30)8-4-2-3-5-9-22;/h6-7,10-11,17,28,30H,2-5,8-9,12-14,24H2,1H3,(H,25,29);1H.
What are the key properties of 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride?
5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride has a molecular weight of 471.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride is sourced from PubChem (CID 69053496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).