3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile

C16H17N7S — CID 24619016

IUPAC3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nnnn2C(C)C)c1C#N
InChIInChI=1S/C16H17N7S/c1-11(2)22-16(18-20-21-22)24-10-15-14(9-17)12(3)19-23(15)13-7-5-4-6-8-13/h4-8,11H,10H2,1-3H3
InChIKeyWQGNMQUPQDRSKI-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.91
Rot. Bonds5

About 3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile

3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile (PubChem CID 24619016) has the molecular formula C16H17N7S and a molecular weight of 339.43 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile
PubChem CID24619016
Molecular FormulaC16H17N7S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nnnn2C(C)C)c1C#N
InChIInChI=1S/C16H17N7S/c1-11(2)22-16(18-20-21-22)24-10-15-14(9-17)12(3)19-23(15)13-7-5-4-6-8-13/h4-8,11H,10H2,1-3H3
InChIKeyWQGNMQUPQDRSKI-UHFFFAOYSA-N
XLogP2.91
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 51110304
3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile
CID 55398727
5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 17468155
5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 31073729
3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
CID 35219918
3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 78812611
3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile
CID 24623017
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium
CID 71813499
5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 24592232
3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
CID 136706563
5-[(4-bromophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 52520760
3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
CID 27967242

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile (CID 24619016) is 3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(CSc2nnnn2C(C)C)c1C#N.
What is the InChIKey of 3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile?
The InChIKey is WQGNMQUPQDRSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7S/c1-11(2)22-16(18-20-21-22)24-10-15-14(9-17)12(3)19-23(15)13-7-5-4-6-8-13/h4-8,11H,10H2,1-3H3.
What are the key properties of 3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile?
3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile has a molecular weight of 339.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 24619016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).