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

C22H32Cl2N4O3 — CID 18438702

IUPAC5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride
SMILESCc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)nn1CC(O)CN.Cl
InChIInChI=1S/C22H31ClN4O3.ClH/c1-14-10-20(26-27(14)13-17(28)12-24)16-8-9-19(23)18(11-16)22(30)25-21(29)15-6-4-2-3-5-7-15;/h8-11,15,17,21,28-29H,2-7,12-13,24H2,1H3,(H,25,30);1H
InChIKeyOBBNQLKFZQSCEJ-UHFFFAOYSA-N
MW471.43 g/mol
LogP3.27
Rot. Bonds7

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

5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride (PubChem CID 18438702) 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-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride
PubChem CID18438702
Molecular FormulaC22H32Cl2N4O3
Molecular Weight471.43 g/mol
Exact Mass470.19
IUPAC Name5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride
SMILESCc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)nn1CC(O)CN.Cl
InChIInChI=1S/C22H31ClN4O3.ClH/c1-14-10-20(26-27(14)13-17(28)12-24)16-8-9-19(23)18(11-16)22(30)25-21(29)15-6-4-2-3-5-7-15;/h8-11,15,17,21,28-29H,2-7,12-13,24H2,1H3,(H,25,30);1H
InChIKeyOBBNQLKFZQSCEJ-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-chloro-3-[[cycloheptyl(hydroxy)methyl]carbamoyl]phenyl]-5-methylpyrazol-1-yl]acetic acid
CID 18438701
5-[1-(3-amino-2-hydroxy-2-methylpropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cyclooctyl(hydroxy)methyl]benzamide
CID 18438636
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-methylpyrazol-3-yl]benzamide
CID 67308227
5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride
CID 69053496
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 18438628
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(2-methylpyrazol-3-yl)benzamide
CID 69054063
2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide
CID 135714879
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
CID 22041652
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267537
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide
CID 22041708
5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide
CID 22267538
2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide
CID 22041704

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride?
The IUPAC name of 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride (CID 18438702) is 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride.
What is the SMILES notation for 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride?
The canonical SMILES for 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride is Cc1cc(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)nn1CC(O)CN.Cl.
What is the InChIKey of 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride?
The InChIKey is OBBNQLKFZQSCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O3.ClH/c1-14-10-20(26-27(14)13-17(28)12-24)16-8-9-19(23)18(11-16)22(30)25-21(29)15-6-4-2-3-5-7-15;/h8-11,15,17,21,28-29H,2-7,12-13,24H2,1H3,(H,25,30);1H.
What are the key properties of 5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride?
5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride has a molecular weight of 471.43 g/mol, XLogP of 3.27, 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-[cycloheptyl(hydroxy)methyl]benzamide;hydrochloride is sourced from PubChem (CID 18438702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).