N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride

C24H41Cl2N5O2 — CID 157354001

IUPACN-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride
SMILESCC(C)Oc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1CCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C24H39N5O2.2ClH/c1-16(2)31-24-21(15-26-29(24)7-3-6-28-8-4-25-5-9-28)23(30)27-22-19-11-17-10-18(13-19)14-20(22)12-17;;/h15-20,22,25H,3-14H2,1-2H3,(H,27,30);2*1H
InChIKeyIEMSKSRQOYEJGK-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.36
Rot. Bonds8

About N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride

N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride (PubChem CID 157354001) has the molecular formula C24H41Cl2N5O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride
PubChem CID157354001
Molecular FormulaC24H41Cl2N5O2
Molecular Weight502.53 g/mol
Exact Mass501.26
IUPAC NameN-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride
SMILESCC(C)Oc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1CCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C24H39N5O2.2ClH/c1-16(2)31-24-21(15-26-29(24)7-3-6-28-8-4-25-5-9-28)23(30)27-22-19-11-17-10-18(13-19)14-20(22)12-17;;/h15-20,22,25H,3-14H2,1-2H3,(H,27,30);2*1H
InChIKeyIEMSKSRQOYEJGK-UHFFFAOYSA-N
XLogP3.36
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-adamantyl)-1-[3,3-dimethyl-4-oxo-4-[[(2R)-pyrrolidin-2-yl]methylamino]but-1-enyl]-5-propan-2-yloxypyrazole-4-carboxamide
CID 91223933
4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-2-enoic acid
CID 90902228
N-(2-adamantyl)-5-(cyclohexylmethoxy)-1-[2-[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]ethyl]pyrazole-4-carboxamide;hydrochloride
CID 159778466
5-(cyclohexylmethoxy)-1-(2-piperazin-1-ylethyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide
CID 70990915
N-(1-adamantyl)-1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yloxypyrazole-4-carboxamide
CID 163947914
propan-2-yl 4-[2-[4-(2-tricyclo[3.3.1.03,7]nonanylcarbamoyl)-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 162564496
N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide
CID 71069091
4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
CID 25006688
N-(2-adamantyl)-1-[(E)-4-(2-aminoethylamino)-3-methoxy-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide;hydrochloride
CID 162318939
4-aminoadamantan-1-ol;N-(5-hydroxy-2-adamantyl)-1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxamide;1-methyl-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
CID 159976922
N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344
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CID 25011906

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride (CID 157354001) is N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride is CC(C)Oc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1CCCN1CCNCC1.Cl.Cl.
What is the InChIKey of N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride?
The InChIKey is IEMSKSRQOYEJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.2ClH/c1-16(2)31-24-21(15-26-29(24)7-3-6-28-8-4-25-5-9-28)23(30)27-22-19-11-17-10-18(13-19)14-20(22)12-17;;/h15-20,22,25H,3-14H2,1-2H3,(H,27,30);2*1H.
What are the key properties of N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride?
N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride has a molecular weight of 502.53 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 157354001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).