4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid

C13H15N5O2 — CID 107346080

IUPAC4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid
SMILESNc1cn(-c2ncnc3c2CCCCC3)nc1C(=O)O
InChIInChI=1S/C13H15N5O2/c14-9-6-18(17-11(9)13(19)20)12-8-4-2-1-3-5-10(8)15-7-16-12/h6-7H,1-5,14H2,(H,19,20)
InChIKeyQUYBJGZUVGCVLK-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.21
Rot. Bonds2

About 4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid

4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid (PubChem CID 107346080) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid
PubChem CID107346080
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid
SMILESNc1cn(-c2ncnc3c2CCCCC3)nc1C(=O)O
InChIInChI=1S/C13H15N5O2/c14-9-6-18(17-11(9)13(19)20)12-8-4-2-1-3-5-10(8)15-7-16-12/h6-7H,1-5,14H2,(H,19,20)
InChIKeyQUYBJGZUVGCVLK-UHFFFAOYSA-N
XLogP1.21
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carboxylic acid
CID 82414974
4-amino-1-thieno[3,2-d]pyrimidin-4-ylpyrazole-3-carboxylic acid
CID 107345995
4-amino-1-pyrimidin-2-ylpyrazole-3-carboxylic acid
CID 107346027
4-amino-1-pyrimidin-4-ylpyrazole-3-carboxylic acid
CID 107346001
4-amino-1-(5-fluoro-6-methylpyrimidin-4-yl)pyrazole-3-carboxamide
CID 114045781
1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrole-2-carbothioamide
CID 114654488
5,6,7,8-tetrahydroquinazolin-4-amine
CID 45079028
4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine
CID 3706864
1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-amine;dihydrochloride
CID 171689379
2-(4-amino-3-carbamoylpyrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 107346606
4-(4-chloropiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 63388917
1-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]pyrazole-4-carboxamide
CID 126901107

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid (CID 107346080) is 4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid is Nc1cn(-c2ncnc3c2CCCCC3)nc1C(=O)O.
What is the InChIKey of 4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is QUYBJGZUVGCVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-9-6-18(17-11(9)13(19)20)12-8-4-2-1-3-5-10(8)15-7-16-12/h6-7H,1-5,14H2,(H,19,20).
What are the key properties of 4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid?
4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107346080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).