4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid

C18H20N4O3 — CID 122020590

IUPAC4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid
SMILESC#CCn1ccc(CN(CC)C(=O)NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H20N4O3/c1-3-10-22-11-9-16(20-22)13-21(4-2)18(25)19-12-14-5-7-15(8-6-14)17(23)24/h1,5-9,11H,4,10,12-13H2,2H3,(H,19,25)(H,23,24)
InChIKeyAOLXNLGHDDOHDF-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.95
Rot. Bonds7

About 4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid

4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid (PubChem CID 122020590) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid
PubChem CID122020590
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid
SMILESC#CCn1ccc(CN(CC)C(=O)NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H20N4O3/c1-3-10-22-11-9-16(20-22)13-21(4-2)18(25)19-12-14-5-7-15(8-6-14)17(23)24/h1,5-9,11H,4,10,12-13H2,2H3,(H,19,25)(H,23,24)
InChIKeyAOLXNLGHDDOHDF-UHFFFAOYSA-N
XLogP1.95
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122020591
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020805
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea
CID 129036255
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86984501
4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122021099
1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 138047329
4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid
CID 122033517
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
CID 3851579

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid (CID 122020590) is 4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid is C#CCn1ccc(CN(CC)C(=O)NCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
The InChIKey is AOLXNLGHDDOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-3-10-22-11-9-16(20-22)13-21(4-2)18(25)19-12-14-5-7-15(8-6-14)17(23)24/h1,5-9,11H,4,10,12-13H2,2H3,(H,19,25)(H,23,24).
What are the key properties of 4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).