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

C19H22N4O4 — CID 122020591

IUPAC4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid
SMILESC#CCn1ccc(CN(CCOC)C(=O)NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H22N4O4/c1-3-9-23-10-8-17(21-23)14-22(11-12-27-2)19(26)20-13-15-4-6-16(7-5-15)18(24)25/h1,4-8,10H,9,11-14H2,2H3,(H,20,26)(H,24,25)
InChIKeyBGIWJAMNKZSHON-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.57
Rot. Bonds9

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

4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid (PubChem CID 122020591) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid
PubChem CID122020591
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid
SMILESC#CCn1ccc(CN(CCOC)C(=O)NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H22N4O4/c1-3-9-23-10-8-17(21-23)14-22(11-12-27-2)19(26)20-13-15-4-6-16(7-5-15)18(24)25/h1,4-8,10H,9,11-14H2,2H3,(H,20,26)(H,24,25)
InChIKeyBGIWJAMNKZSHON-UHFFFAOYSA-N
XLogP1.57
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122020590
4-[[[(3-chloro-4-fluorophenyl)methyl-(2-methoxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019966
3-benzyl-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 52906852
3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)urea
CID 44756384
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3290612
4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020805
N-benzyl-4-[(carbamoylamino)methyl]-N-(2-methoxyethyl)benzamide
CID 17419919
4-[[[2-(2-methoxyethylsulfonyl)acetyl]amino]methyl]benzoic acid
CID 119353555
3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea
CID 129036255
3-[[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 103339776
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]urea
CID 119064153

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid (CID 122020591) is 4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid is C#CCn1ccc(CN(CCOC)C(=O)NCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
The InChIKey is BGIWJAMNKZSHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-3-9-23-10-8-17(21-23)14-22(11-12-27-2)19(26)20-13-15-4-6-16(7-5-15)18(24)25/h1,4-8,10H,9,11-14H2,2H3,(H,20,26)(H,24,25).
What are the key properties of 4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid?
4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-methoxyethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).