2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid

C20H21N5O2 — CID 124939761

IUPAC2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1cc(CN2CC[C@@H](Cc3ncccn3)C2)cn1
InChIInChI=1S/C20H21N5O2/c26-20(27)17-4-1-2-5-18(17)25-14-16(11-23-25)13-24-9-6-15(12-24)10-19-21-7-3-8-22-19/h1-5,7-8,11,14-15H,6,9-10,12-13H2,(H,26,27)/t15-/m0/s1
InChIKeyABRWSOJCFJGJBC-HNNXBMFYSA-N
MW363.42 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid

2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid (PubChem CID 124939761) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
PubChem CID124939761
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1cc(CN2CC[C@@H](Cc3ncccn3)C2)cn1
InChIInChI=1S/C20H21N5O2/c26-20(27)17-4-1-2-5-18(17)25-14-16(11-23-25)13-24-9-6-15(12-24)10-19-21-7-3-8-22-19/h1-5,7-8,11,14-15H,6,9-10,12-13H2,(H,26,27)/t15-/m0/s1
InChIKeyABRWSOJCFJGJBC-HNNXBMFYSA-N
XLogP2.43
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124952709
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CID 110097518
2-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648302
2-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)pyrazol-1-yl]benzoic acid
CID 110097516
[3-[[(3R)-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97124598
2-[4-[[(2R)-2-(2-methyl-4-pyridinyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid
CID 125026993
2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
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2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid
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2-methyl-N-[[(3S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 95216925
2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 110097255
1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole
CID 166398373
N-[[(3R)-1-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidin-3-yl]methyl]pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid (CID 124939761) is 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccccc1-n1cc(CN2CC[C@@H](Cc3ncccn3)C2)cn1.
What is the InChIKey of 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is ABRWSOJCFJGJBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-20(27)17-4-1-2-5-18(17)25-14-16(11-23-25)13-24-9-6-15(12-24)10-19-21-7-3-8-22-19/h1-5,7-8,11,14-15H,6,9-10,12-13H2,(H,26,27)/t15-/m0/s1.
What are the key properties of 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid?
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 363.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 124939761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).