3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile

C10H14N4O — CID 28951494

IUPAC3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile
SMILESCc1nn(C)c(N(C)CCC#N)c1C=O
InChIInChI=1S/C10H14N4O/c1-8-9(7-15)10(14(3)12-8)13(2)6-4-5-11/h7H,4,6H2,1-3H3
InChIKeyDDVOPCTYERRPRX-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.89
Rot. Bonds4

About 3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile

3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile (PubChem CID 28951494) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile
PubChem CID28951494
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile
SMILESCc1nn(C)c(N(C)CCC#N)c1C=O
InChIInChI=1S/C10H14N4O/c1-8-9(7-15)10(14(3)12-8)13(2)6-4-5-11/h7H,4,6H2,1-3H3
InChIKeyDDVOPCTYERRPRX-UHFFFAOYSA-N
XLogP0.89
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,3-Dimethyl-5-(morpholin-4-yl)-1H-pyrazole-4-carbaldehyde
CID 2776494
3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
CID 135415516
3-(Difluoromethyl)-5-(dimethylamino)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 58764261
1-(2,2-Difluoroethyl)-6-ethyl-3,5-dimethylpyrazolo[5,4-d]pyrimidin-4-one
CID 168209932
2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 175994229
5-(dimethylamino)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 11412595
5-(3,5-Dimethylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 43122025
5-[Ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 55010235
1,3-Dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
CID 55010238
5-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
CID 55010765
1,3-Dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
CID 55010867
1,3-Dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
CID 60890811

Frequently Asked Questions

What is the IUPAC name of 3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile (CID 28951494) is 3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile is Cc1nn(C)c(N(C)CCC#N)c1C=O.
What is the InChIKey of 3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile?
The InChIKey is DDVOPCTYERRPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c1-8-9(7-15)10(14(3)12-8)13(2)6-4-5-11/h7H,4,6H2,1-3H3.
What are the key properties of 3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile?
3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile has a molecular weight of 206.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-formyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanenitrile is sourced from PubChem (CID 28951494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).