5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid

C16H19N3O3 — CID 58202125

IUPAC5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid
SMILESCOc1cccc(CN(c2cc(C(=O)O)nn2C)C2CC2)c1
InChIInChI=1S/C16H19N3O3/c1-18-15(9-14(17-18)16(20)21)19(12-6-7-12)10-11-4-3-5-13(8-11)22-2/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,20,21)
InChIKeyUMAILYMDNBIBLP-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.30
Rot. Bonds6

About 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid

5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid (PubChem CID 58202125) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid
PubChem CID58202125
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid
SMILESCOc1cccc(CN(c2cc(C(=O)O)nn2C)C2CC2)c1
InChIInChI=1S/C16H19N3O3/c1-18-15(9-14(17-18)16(20)21)19(12-6-7-12)10-11-4-3-5-13(8-11)22-2/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,20,21)
InChIKeyUMAILYMDNBIBLP-UHFFFAOYSA-N
XLogP2.30
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid (CID 58202125) is 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid is COc1cccc(CN(c2cc(C(=O)O)nn2C)C2CC2)c1.
What is the InChIKey of 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is UMAILYMDNBIBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-18-15(9-14(17-18)16(20)21)19(12-6-7-12)10-11-4-3-5-13(8-11)22-2/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,20,21).
What are the key properties of 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid?
5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 58202125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).