4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C19H17ClN8OS — CID 133432543

IUPAC4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2Sc2cc(Cl)nc(C3CC3)n2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17ClN8OS/c1-11-16(18(29)28(26(11)2)13-6-4-3-5-7-13)27-19(23-24-25-27)30-15-10-14(20)21-17(22-15)12-8-9-12/h3-7,10,12H,8-9H2,1-2H3
InChIKeyBHOHFXQIKBGHIY-UHFFFAOYSA-N
MW440.92 g/mol
LogP2.93
Rot. Bonds5

About 4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 133432543) has the molecular formula C19H17ClN8OS and a molecular weight of 440.92 g/mol. Its IUPAC name is 4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID133432543
Molecular FormulaC19H17ClN8OS
Molecular Weight440.92 g/mol
Exact Mass440.09
IUPAC Name4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2Sc2cc(Cl)nc(C3CC3)n2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17ClN8OS/c1-11-16(18(29)28(26(11)2)13-6-4-3-5-7-13)27-19(23-24-25-27)30-15-10-14(20)21-17(22-15)12-8-9-12/h3-7,10,12H,8-9H2,1-2H3
InChIKeyBHOHFXQIKBGHIY-UHFFFAOYSA-N
XLogP2.93
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[5-[(4-chloro-2,3-dihydro-1H-inden-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166232926
4-[5-[2-(2-chlorophenyl)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 52794497
4-[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166181667
4-chloro-2-cyclopropyl-6-(1-propan-2-yltetrazol-5-yl)sulfanylpyrimidine
CID 133432419
1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17429266
1,5-dimethyl-4-[5-[(2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17416334
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
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CID 167971654
1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 18225511
4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166219590
4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42068770
(2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 133432543) is 4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2nnnc2Sc2cc(Cl)nc(C3CC3)n2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is BHOHFXQIKBGHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8OS/c1-11-16(18(29)28(26(11)2)13-6-4-3-5-7-13)27-19(23-24-25-27)30-15-10-14(20)21-17(22-15)12-8-9-12/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of 4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 440.92 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanyltetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 133432543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).