4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one

C5H5ClN6O — CID 135997679

IUPAC4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one
SMILESCn1cc(Cl)c(-n2nn[nH]c2=O)n1
InChIInChI=1S/C5H5ClN6O/c1-11-2-3(6)4(8-11)12-5(13)7-9-10-12/h2H,1H3,(H,7,10,13)
InChIKeyCYFWISBQAGJEHH-UHFFFAOYSA-N
MW200.59 g/mol
LogP-0.66
Rot. Bonds1

About 4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one

4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one (PubChem CID 135997679) has the molecular formula C5H5ClN6O and a molecular weight of 200.59 g/mol. Its IUPAC name is 4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one
PubChem CID135997679
Molecular FormulaC5H5ClN6O
Molecular Weight200.59 g/mol
Exact Mass200.02
IUPAC Name4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one
SMILESCn1cc(Cl)c(-n2nn[nH]c2=O)n1
InChIInChI=1S/C5H5ClN6O/c1-11-2-3(6)4(8-11)12-5(13)7-9-10-12/h2H,1H3,(H,7,10,13)
InChIKeyCYFWISBQAGJEHH-UHFFFAOYSA-N
XLogP-0.66
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.59
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one?
The IUPAC name of 4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one (CID 135997679) is 4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one.
What is the SMILES notation for 4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one?
The canonical SMILES for 4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one is Cn1cc(Cl)c(-n2nn[nH]c2=O)n1.
What is the InChIKey of 4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one?
The InChIKey is CYFWISBQAGJEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN6O/c1-11-2-3(6)4(8-11)12-5(13)7-9-10-12/h2H,1H3,(H,7,10,13).
What are the key properties of 4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one?
4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one has a molecular weight of 200.59 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-methylpyrazol-3-yl)-1H-tetrazol-5-one is sourced from PubChem (CID 135997679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).