3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid

C14H25N7O3 — CID 10416194

IUPAC3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(CN1CCNCCNCCNCC1)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C14H25N7O3/c22-13(18-12-9-11(14(23)24)19-20-12)10-21-7-5-16-3-1-15-2-4-17-6-8-21/h9,15-17H,1-8,10H2,(H,23,24)(H2,18,19,20,22)
InChIKeyZGJMETKLNIUJCQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP-1.87
Rot. Bonds4

About 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid

3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 10416194) has the molecular formula C14H25N7O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
PubChem CID10416194
Molecular FormulaC14H25N7O3
Molecular Weight339.40 g/mol
Exact Mass339.20
IUPAC Name3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(CN1CCNCCNCCNCC1)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C14H25N7O3/c22-13(18-12-9-11(14(23)24)19-20-12)10-21-7-5-16-3-1-15-2-4-17-6-8-21/h9,15-17H,1-8,10H2,(H,23,24)(H2,18,19,20,22)
InChIKeyZGJMETKLNIUJCQ-UHFFFAOYSA-N
XLogP-1.87
TPSA134.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 5-1.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

N-(5-ethyl-1H-pyrazol-3-yl)-2-piperazin-1-ylacetamide
CID 113433530
3-[[2-(triazol-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 115348197
N-(5-chloro-2-pyridinyl)-2-piperazin-1-ylacetamide
CID 28881141
4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid
CID 61157931
3-(but-3-enoylamino)-1H-pyrazole-5-carboxylic acid
CID 64527466
N-(1H-imidazol-2-yl)-2-piperazin-1-ylacetamide
CID 63563737
N-(4,6-dimethylpyrimidin-2-yl)-2-piperazin-1-ylacetamide
CID 43130558
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-piperazin-1-ylacetamide
CID 60851602
N-(4-hydroxyphenyl)-2-piperazin-1-ylacetamide
CID 60850914
2-piperazin-1-yl-N-(thiadiazol-5-yl)acetamide
CID 114912326
N-(4,6-dimethoxypyrimidin-2-yl)-2-piperazin-1-ylacetamide;hydrochloride
CID 17221317
N-(3-methyl-1,2-oxazol-5-yl)-2-piperazin-1-ylacetamide
CID 43130598

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid (CID 10416194) is 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid is O=C(CN1CCNCCNCCNCC1)Nc1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZGJMETKLNIUJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7O3/c22-13(18-12-9-11(14(23)24)19-20-12)10-21-7-5-16-3-1-15-2-4-17-6-8-21/h9,15-17H,1-8,10H2,(H,23,24)(H2,18,19,20,22).
What are the key properties of 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid?
3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of -1.87, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 10416194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).