N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine

C14H14N6O2S — CID 171665824

IUPACN-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine
SMILESCS(=O)(=O)C(=NNc1[nH]ncc1-c1ccccc1)c1ccn[nH]1
InChIInChI=1S/C14H14N6O2S/c1-23(21,22)14(12-7-8-15-17-12)20-19-13-11(9-16-18-13)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,17)(H2,16,18,19)
InChIKeyQRCAZYBQTCOKAQ-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.62
Rot. Bonds4

About N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine

N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine (PubChem CID 171665824) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine.

Molecular Properties

Compound NameN-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine
PubChem CID171665824
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC NameN-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine
SMILESCS(=O)(=O)C(=NNc1[nH]ncc1-c1ccccc1)c1ccn[nH]1
InChIInChI=1S/C14H14N6O2S/c1-23(21,22)14(12-7-8-15-17-12)20-19-13-11(9-16-18-13)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,17)(H2,16,18,19)
InChIKeyQRCAZYBQTCOKAQ-UHFFFAOYSA-N
XLogP1.62
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine?
The IUPAC name of N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine (CID 171665824) is N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine.
What is the SMILES notation for N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine?
The canonical SMILES for N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine is CS(=O)(=O)C(=NNc1[nH]ncc1-c1ccccc1)c1ccn[nH]1.
What is the InChIKey of N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine?
The InChIKey is QRCAZYBQTCOKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-23(21,22)14(12-7-8-15-17-12)20-19-13-11(9-16-18-13)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,17)(H2,16,18,19).
What are the key properties of N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine?
N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine has a molecular weight of 330.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[methylsulfonyl(1H-pyrazol-5-yl)methylidene]amino]-4-phenyl-1H-pyrazol-5-amine is sourced from PubChem (CID 171665824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).