4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid

C18H23N5O3 — CID 122012083

IUPAC4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCn1nccc1N1CCCC(NC(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H23N5O3/c1-22-16(8-9-20-22)23-10-2-3-15(12-23)21-18(26)19-11-13-4-6-14(7-5-13)17(24)25/h4-9,15H,2-3,10-12H2,1H3,(H,24,25)(H2,19,21,26)
InChIKeyPGELCLYMXYZHLT-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.59
Rot. Bonds5

About 4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid

4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid (PubChem CID 122012083) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid
PubChem CID122012083
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid
SMILESCn1nccc1N1CCCC(NC(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H23N5O3/c1-22-16(8-9-20-22)23-10-2-3-15(12-23)21-18(26)19-11-13-4-6-14(7-5-13)17(24)25/h4-9,15H,2-3,10-12H2,1H3,(H,24,25)(H2,19,21,26)
InChIKeyPGELCLYMXYZHLT-UHFFFAOYSA-N
XLogP1.59
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid (CID 122012083) is 4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid is Cn1nccc1N1CCCC(NC(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid?
The InChIKey is PGELCLYMXYZHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-22-16(8-9-20-22)23-10-2-3-15(12-23)21-18(26)19-11-13-4-6-14(7-5-13)17(24)25/h4-9,15H,2-3,10-12H2,1H3,(H,24,25)(H2,19,21,26).
What are the key properties of 4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid?
4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-methylpyrazol-3-yl)piperidin-3-yl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122012083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).