(2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride

C16H29Cl2N5O2 — CID 154896797

IUPAC(2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](CO)C(=O)NCc1cc2n(n1)CCN(C1CCCCC1)C2
InChIInChI=1S/C16H27N5O2.2ClH/c17-15(11-22)16(23)18-9-12-8-14-10-20(6-7-21(14)19-12)13-4-2-1-3-5-13;;/h8,13,15,22H,1-7,9-11,17H2,(H,18,23);2*1H/t15-;;/m0../s1
InChIKeyPMKPCIJBLDZRIS-CKUXDGONSA-N
MW394.35 g/mol
LogP0.81
Rot. Bonds5

About (2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride

(2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride (PubChem CID 154896797) has the molecular formula C16H29Cl2N5O2 and a molecular weight of 394.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride
PubChem CID154896797
Molecular FormulaC16H29Cl2N5O2
Molecular Weight394.35 g/mol
Exact Mass393.17
IUPAC Name(2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride
SMILESCl.Cl.N[C@@H](CO)C(=O)NCc1cc2n(n1)CCN(C1CCCCC1)C2
InChIInChI=1S/C16H27N5O2.2ClH/c17-15(11-22)16(23)18-9-12-8-14-10-20(6-7-21(14)19-12)13-4-2-1-3-5-13;;/h8,13,15,22H,1-7,9-11,17H2,(H,18,23);2*1H/t15-;;/m0../s1
InChIKeyPMKPCIJBLDZRIS-CKUXDGONSA-N
XLogP0.81
TPSA96.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 154898545
3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride
CID 154895873
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CID 70725047
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CID 70785676
N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
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CID 70739202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride (CID 154896797) is (2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride is Cl.Cl.N[C@@H](CO)C(=O)NCc1cc2n(n1)CCN(C1CCCCC1)C2.
What is the InChIKey of (2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride?
The InChIKey is PMKPCIJBLDZRIS-CKUXDGONSA-N. The full InChI is InChI=1S/C16H27N5O2.2ClH/c17-15(11-22)16(23)18-9-12-8-14-10-20(6-7-21(14)19-12)13-4-2-1-3-5-13;;/h8,13,15,22H,1-7,9-11,17H2,(H,18,23);2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride?
(2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride has a molecular weight of 394.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride is sourced from PubChem (CID 154896797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).