3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid

C19H18N6O4 — CID 68801355

IUPAC3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid
SMILESNC(=O)c1[nH]ncc1NCc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H18N6O4/c20-17(26)16-15(10-22-25-16)21-9-11-3-1-5-13(7-11)23-19(29)24-14-6-2-4-12(8-14)18(27)28/h1-8,10,21H,9H2,(H2,20,26)(H,22,25)(H,27,28)(H2,23,24,29)
InChIKeyLUGPMERXUBGTBO-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.46
Rot. Bonds7

About 3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid

3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid (PubChem CID 68801355) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid
PubChem CID68801355
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid
SMILESNC(=O)c1[nH]ncc1NCc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H18N6O4/c20-17(26)16-15(10-22-25-16)21-9-11-3-1-5-13(7-11)23-19(29)24-14-6-2-4-12(8-14)18(27)28/h1-8,10,21H,9H2,(H2,20,26)(H,22,25)(H,27,28)(H2,23,24,29)
InChIKeyLUGPMERXUBGTBO-UHFFFAOYSA-N
XLogP2.46
TPSA162.23 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24954171
4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24953129
[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid
CID 25064579
2-[[3-(phenylcarbamoylamino)phenyl]methylamino]benzamide
CID 171062567
1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea
CID 88911501
3-[(1H-indazol-6-ylamino)methyl]benzamide
CID 63277483
3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 60911333
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
CID 84554499
3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid
CID 79515578
2-(benzylamino)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 143812928
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
3-[[(6-carbamoyl-2-pyridinyl)amino]methyl]benzoic acid
CID 64588943

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid (CID 68801355) is 3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid is NC(=O)c1[nH]ncc1NCc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid?
The InChIKey is LUGPMERXUBGTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c20-17(26)16-15(10-22-25-16)21-9-11-3-1-5-13(7-11)23-19(29)24-14-6-2-4-12(8-14)18(27)28/h1-8,10,21H,9H2,(H2,20,26)(H,22,25)(H,27,28)(H2,23,24,29).
What are the key properties of 3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid?
3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid has a molecular weight of 394.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 68801355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).