pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate

C16H19N5O3 — CID 167876114

IUPACpyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate
SMILESO=C(Nc1ccc(C(=O)OCC2CCCN2)cc1)Nc1cn[nH]c1
InChIInChI=1S/C16H19N5O3/c22-15(24-10-13-2-1-7-17-13)11-3-5-12(6-4-11)20-16(23)21-14-8-18-19-9-14/h3-6,8-9,13,17H,1-2,7,10H2,(H,18,19)(H2,20,21,23)
InChIKeyNXNPEDAIWJEUEX-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.96
Rot. Bonds5

About pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate

pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate (PubChem CID 167876114) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namepyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate
PubChem CID167876114
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Namepyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate
SMILESO=C(Nc1ccc(C(=O)OCC2CCCN2)cc1)Nc1cn[nH]c1
InChIInChI=1S/C16H19N5O3/c22-15(24-10-13-2-1-7-17-13)11-3-5-12(6-4-11)20-16(23)21-14-8-18-19-9-14/h3-6,8-9,13,17H,1-2,7,10H2,(H,18,19)(H2,20,21,23)
InChIKeyNXNPEDAIWJEUEX-UHFFFAOYSA-N
XLogP1.96
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate?
The IUPAC name of pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate (CID 167876114) is pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate.
What is the SMILES notation for pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate?
The canonical SMILES for pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate is O=C(Nc1ccc(C(=O)OCC2CCCN2)cc1)Nc1cn[nH]c1.
What is the InChIKey of pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate?
The InChIKey is NXNPEDAIWJEUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c22-15(24-10-13-2-1-7-17-13)11-3-5-12(6-4-11)20-16(23)21-14-8-18-19-9-14/h3-6,8-9,13,17H,1-2,7,10H2,(H,18,19)(H2,20,21,23).
What are the key properties of pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate?
pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate has a molecular weight of 329.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-ylmethyl 4-(1H-pyrazol-4-ylcarbamoylamino)benzoate is sourced from PubChem (CID 167876114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).