3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride

C17H28ClN7O4 — CID 161136989

IUPAC3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride
SMILESCc1cc(NC(=O)CCC(=O)O)nn1C.Cc1cc(NC(=O)CCN)nn1C.Cl
InChIInChI=1S/C9H13N3O3.C8H14N4O.ClH/c1-6-5-7(11-12(6)2)10-8(13)3-4-9(14)15;1-6-5-7(11-12(6)2)10-8(13)3-4-9;/h5H,3-4H2,1-2H3,(H,14,15)(H,10,11,13);5H,3-4,9H2,1-2H3,(H,10,11,13);1H
InChIKeyKOMPPEMQBIWKLK-UHFFFAOYSA-N
MW429.91 g/mol
LogP0.97
Rot. Bonds7

About 3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride

3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride (PubChem CID 161136989) has the molecular formula C17H28ClN7O4 and a molecular weight of 429.91 g/mol. Its IUPAC name is 3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride
PubChem CID161136989
Molecular FormulaC17H28ClN7O4
Molecular Weight429.91 g/mol
Exact Mass429.19
IUPAC Name3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride
SMILESCc1cc(NC(=O)CCC(=O)O)nn1C.Cc1cc(NC(=O)CCN)nn1C.Cl
InChIInChI=1S/C9H13N3O3.C8H14N4O.ClH/c1-6-5-7(11-12(6)2)10-8(13)3-4-9(14)15;1-6-5-7(11-12(6)2)10-8(13)3-4-9;/h5H,3-4H2,1-2H3,(H,14,15)(H,10,11,13);5H,3-4,9H2,1-2H3,(H,10,11,13);1H
InChIKeyKOMPPEMQBIWKLK-UHFFFAOYSA-N
XLogP0.97
TPSA157.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 35761217
N-(1,5-dimethylpyrazol-3-yl)-4-(propan-2-ylamino)butanamide
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3-amino-N-(1,5-dimethylpyrazol-3-yl)-4,4-dimethylpentanamide
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1-tert-butyl-3-(1,5-dimethylpyrazol-3-yl)urea
CID 108813276
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CID 119340679
(2S)-N-(1,5-dimethylpyrazol-3-yl)-2-(methylamino)propanamide
CID 126982193
4-[(3-methylimidazol-4-yl)amino]-4-oxobutanoic acid
CID 1133450
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CID 108813453
2-bromo-N-(1,5-dimethylpyrazol-3-yl)benzamide
CID 39854030

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride (CID 161136989) is 3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride is Cc1cc(NC(=O)CCC(=O)O)nn1C.Cc1cc(NC(=O)CCN)nn1C.Cl.
What is the InChIKey of 3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride?
The InChIKey is KOMPPEMQBIWKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3.C8H14N4O.ClH/c1-6-5-7(11-12(6)2)10-8(13)3-4-9(14)15;1-6-5-7(11-12(6)2)10-8(13)3-4-9;/h5H,3-4H2,1-2H3,(H,14,15)(H,10,11,13);5H,3-4,9H2,1-2H3,(H,10,11,13);1H.
What are the key properties of 3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride?
3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride has a molecular weight of 429.91 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,5-dimethylpyrazol-3-yl)propanamide;4-[(1,5-dimethylpyrazol-3-yl)amino]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 161136989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).