1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile

C14H17N7 — CID 115944856

IUPAC1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile
SMILESCc1nn(C)c(-n2cnc(C#N)c2C#N)c1CNC(C)C
InChIInChI=1S/C14H17N7/c1-9(2)17-7-11-10(3)19-20(4)14(11)21-8-18-12(5-15)13(21)6-16/h8-9,17H,7H2,1-4H3
InChIKeyBRHNLGWQNGIIQJ-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.16
Rot. Bonds4

About 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile

1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile (PubChem CID 115944856) has the molecular formula C14H17N7 and a molecular weight of 283.34 g/mol. Its IUPAC name is 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile
PubChem CID115944856
Molecular FormulaC14H17N7
Molecular Weight283.34 g/mol
Exact Mass283.15
IUPAC Name1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile
SMILESCc1nn(C)c(-n2cnc(C#N)c2C#N)c1CNC(C)C
InChIInChI=1S/C14H17N7/c1-9(2)17-7-11-10(3)19-20(4)14(11)21-8-18-12(5-15)13(21)6-16/h8-9,17H,7H2,1-4H3
InChIKeyBRHNLGWQNGIIQJ-UHFFFAOYSA-N
XLogP1.16
TPSA95.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile (CID 115944856) is 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile is Cc1nn(C)c(-n2cnc(C#N)c2C#N)c1CNC(C)C.
What is the InChIKey of 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile?
The InChIKey is BRHNLGWQNGIIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7/c1-9(2)17-7-11-10(3)19-20(4)14(11)21-8-18-12(5-15)13(21)6-16/h8-9,17H,7H2,1-4H3.
What are the key properties of 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile?
1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile has a molecular weight of 283.34 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 115944856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).