[4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate

C18H18N3O4S- — CID 174449455

IUPAC[4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate
SMILESNCc1ccc(C2CC(C(=O)O)=NN2c2ccc(CS(=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O4S/c19-10-12-1-5-14(6-2-12)17-9-16(18(22)23)20-21(17)15-7-3-13(4-8-15)11-26(24)25/h1-8,17H,9-11,19H2,(H,22,23)(H,24,25)/p-1
InChIKeyKBYQJFZXFJZVRX-UHFFFAOYSA-M
MW372.43 g/mol
LogP1.92
Rot. Bonds6

About [4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate

[4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate (PubChem CID 174449455) has the molecular formula C18H18N3O4S- and a molecular weight of 372.43 g/mol. Its IUPAC name is [4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate
PubChem CID174449455
Molecular FormulaC18H18N3O4S-
Molecular Weight372.43 g/mol
Exact Mass372.10
IUPAC Name[4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate
SMILESNCc1ccc(C2CC(C(=O)O)=NN2c2ccc(CS(=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O4S/c19-10-12-1-5-14(6-2-12)17-9-16(18(22)23)20-21(17)15-7-3-13(4-8-15)11-26(24)25/h1-8,17H,9-11,19H2,(H,22,23)(H,24,25)/p-1
InChIKeyKBYQJFZXFJZVRX-UHFFFAOYSA-M
XLogP1.92
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate (CID 174449455) is [4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate is NCc1ccc(C2CC(C(=O)O)=NN2c2ccc(CS(=O)[O-])cc2)cc1.
What is the InChIKey of [4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate?
The InChIKey is KBYQJFZXFJZVRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N3O4S/c19-10-12-1-5-14(6-2-12)17-9-16(18(22)23)20-21(17)15-7-3-13(4-8-15)11-26(24)25/h1-8,17H,9-11,19H2,(H,22,23)(H,24,25)/p-1.
What are the key properties of [4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate?
[4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate has a molecular weight of 372.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(aminomethyl)phenyl]-5-carboxy-3,4-dihydropyrazol-2-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174449455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).