4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole

C18H18N5O3S- — CID 174214469

IUPAC4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(C(NS(=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C18H19N5O3S/c24-18(19-10-13-11-20-21-12-13)22-16-8-6-15(7-9-16)17(23-27(25)26)14-4-2-1-3-5-14/h1-9,11-12,17,23H,10H2,(H,20,21)(H,25,26)(H2,19,22,24)/p-1
InChIKeyTUFAZHPMBWVTIC-UHFFFAOYSA-M
MW384.44 g/mol
LogP2.20
Rot. Bonds7

About 4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole

4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole (PubChem CID 174214469) has the molecular formula C18H18N5O3S- and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole
PubChem CID174214469
Molecular FormulaC18H18N5O3S-
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(C(NS(=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C18H19N5O3S/c24-18(19-10-13-11-20-21-12-13)22-16-8-6-15(7-9-16)17(23-27(25)26)14-4-2-1-3-5-14/h1-9,11-12,17,23H,10H2,(H,20,21)(H,25,26)(H2,19,22,24)/p-1
InChIKeyTUFAZHPMBWVTIC-UHFFFAOYSA-M
XLogP2.20
TPSA121.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-(1H-pyrazol-4-ylmethyl)urea
CID 61347792
1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159
1-[4-(2-methylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223269
1-[4-[(5-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 162148289
1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223401
1-[4-(5-benzyl-1,3-thiazol-2-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223230
1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135222667
1-(4-fluorophenyl)-1-phenyl-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 61000493
1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223155
1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea
CID 116507746
N-(4-methoxyphenyl)-4-(1H-pyrazol-4-ylmethylcarbamoylamino)benzamide
CID 135223318
3-amino-2-phenyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 62877321

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole?
The IUPAC name of 4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole (CID 174214469) is 4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole.
What is the SMILES notation for 4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole?
The canonical SMILES for 4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole is O=C(NCc1cn[nH]c1)Nc1ccc(C(NS(=O)[O-])c2ccccc2)cc1.
What is the InChIKey of 4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole?
The InChIKey is TUFAZHPMBWVTIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N5O3S/c24-18(19-10-13-11-20-21-12-13)22-16-8-6-15(7-9-16)17(23-27(25)26)14-4-2-1-3-5-14/h1-9,11-12,17,23H,10H2,(H,20,21)(H,25,26)(H2,19,22,24)/p-1.
What are the key properties of 4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole?
4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole has a molecular weight of 384.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole is sourced from PubChem (CID 174214469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).