5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid

C20H21N5O3 — CID 146038986

IUPAC5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCc4[nH]nc(C(=O)O)c4C3)c2)n1
InChIInChI=1S/C20H21N5O3/c1-12-8-13(2)25(23-12)10-14-4-3-5-15(9-14)19(26)24-7-6-17-16(11-24)18(20(27)28)22-21-17/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,21,22)(H,27,28)
InChIKeyXRDJNODZRYHANK-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.17
Rot. Bonds4

About 5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid

5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 146038986) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID146038986
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3CCc4[nH]nc(C(=O)O)c4C3)c2)n1
InChIInChI=1S/C20H21N5O3/c1-12-8-13(2)25(23-12)10-14-4-3-5-15(9-14)19(26)24-7-6-17-16(11-24)18(20(27)28)22-21-17/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,21,22)(H,27,28)
InChIKeyXRDJNODZRYHANK-UHFFFAOYSA-N
XLogP2.17
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 146038986) is 5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid is Cc1cc(C)n(Cc2cccc(C(=O)N3CCc4[nH]nc(C(=O)O)c4C3)c2)n1.
What is the InChIKey of 5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is XRDJNODZRYHANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12-8-13(2)25(23-12)10-14-4-3-5-15(9-14)19(26)24-7-6-17-16(11-24)18(20(27)28)22-21-17/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,21,22)(H,27,28).
What are the key properties of 5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 146038986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).