1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C25H27N7O3 — CID 123768391

IUPAC1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-n2nc(C)c(CN=O)c2C)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C25H27N7O3/c1-15-12-19(31-17(3)21(13-26-34)16(2)27-31)10-11-24(15)35-14-22-20(18-8-9-18)6-5-7-23(22)32-25(33)30(4)28-29-32/h5-7,10-12,18H,8-9,13-14H2,1-4H3
InChIKeyMTKJNEZSDWZGKM-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.80
Rot. Bonds8

About 1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 123768391) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID123768391
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-n2nc(C)c(CN=O)c2C)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C25H27N7O3/c1-15-12-19(31-17(3)21(13-26-34)16(2)27-31)10-11-24(15)35-14-22-20(18-8-9-18)6-5-7-23(22)32-25(33)30(4)28-29-32/h5-7,10-12,18H,8-9,13-14H2,1-4H3
InChIKeyMTKJNEZSDWZGKM-UHFFFAOYSA-N
XLogP3.80
TPSA109.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290399
1-[3-cyclopropyl-2-[[4-[(E)-methoxyiminomethyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118480852
1-[3-cyclopropyl-2-[[2-methyl-4-(3-methyl-2-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367342
1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121449841
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290438
1-[3-cyclopropyl-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118290429
1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 118236523
1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118486617
1-[3-ethyl-2-[[4-[4-(hydroxyiminomethyl)-3,5-dimethylpyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140681027
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 123342124
1-methyl-4-[2-[[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one
CID 123885797

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 123768391) is 1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(-n2nc(C)c(CN=O)c2C)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is MTKJNEZSDWZGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-15-12-19(31-17(3)21(13-26-34)16(2)27-31)10-11-24(15)35-14-22-20(18-8-9-18)6-5-7-23(22)32-25(33)30(4)28-29-32/h5-7,10-12,18H,8-9,13-14H2,1-4H3.
What are the key properties of 1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 473.54 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[[4-[3,5-dimethyl-4-(nitrosomethyl)pyrazol-1-yl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 123768391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).