3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide

C14H17N5O2 — CID 100751184

IUPAC3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)N[C@H]1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C14H17N5O2/c1-7-13(8(2)17-16-7)14(21)15-10-3-4-11-9(5-10)6-12(20)19-18-11/h6,10H,3-5H2,1-2H3,(H,15,21)(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyVRGHJTFFNHAORF-JTQLQIEISA-N
MW287.32 g/mol
LogP0.40
Rot. Bonds2

About 3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide

3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide (PubChem CID 100751184) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide
PubChem CID100751184
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)N[C@H]1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C14H17N5O2/c1-7-13(8(2)17-16-7)14(21)15-10-3-4-11-9(5-10)6-12(20)19-18-11/h6,10H,3-5H2,1-2H3,(H,15,21)(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyVRGHJTFFNHAORF-JTQLQIEISA-N
XLogP0.40
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide (CID 100751184) is 3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide is Cc1n[nH]c(C)c1C(=O)N[C@H]1CCc2n[nH]c(=O)cc2C1.
What is the InChIKey of 3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is VRGHJTFFNHAORF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N5O2/c1-7-13(8(2)17-16-7)14(21)15-10-3-4-11-9(5-10)6-12(20)19-18-11/h6,10H,3-5H2,1-2H3,(H,15,21)(H,16,17)(H,19,20)/t10-/m0/s1.
What are the key properties of 3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide?
3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(6S)-3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 100751184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).