(2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C14H17N7O2 — CID 118505988

IUPAC(2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnn2ncccc12)c1nn[nH]n1
InChIInChI=1S/C14H17N7O2/c1-2-4-10(14(22)23)11(13-17-19-20-18-13)7-9-8-16-21-12(9)5-3-6-15-21/h3,5-6,8,10-11H,2,4,7H2,1H3,(H,22,23)(H,17,18,19,20)/t10-,11-/m0/s1
InChIKeyPYEPNSNRUDJHSN-QWRGUYRKSA-N
MW315.34 g/mol
LogP1.07
Rot. Bonds7

About (2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118505988) has the molecular formula C14H17N7O2 and a molecular weight of 315.34 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118505988
Molecular FormulaC14H17N7O2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Name(2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnn2ncccc12)c1nn[nH]n1
InChIInChI=1S/C14H17N7O2/c1-2-4-10(14(22)23)11(13-17-19-20-18-13)7-9-8-16-21-12(9)5-3-6-15-21/h3,5-6,8,10-11H,2,4,7H2,1H3,(H,22,23)(H,17,18,19,20)/t10-,11-/m0/s1
InChIKeyPYEPNSNRUDJHSN-QWRGUYRKSA-N
XLogP1.07
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118505988) is (2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cnn2ncccc12)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is PYEPNSNRUDJHSN-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17N7O2/c1-2-4-10(14(22)23)11(13-17-19-20-18-13)7-9-8-16-21-12(9)5-3-6-15-21/h3,5-6,8,10-11H,2,4,7H2,1H3,(H,22,23)(H,17,18,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 315.34 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-pyrazolo[1,5-b]pyridazin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118505988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).