(2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid

C14H16N6O2 — CID 670999

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N[C@@H]1CNN=C1c1ccccn1
InChIInChI=1S/C14H16N6O2/c21-14(22)11(5-9-6-15-8-17-9)19-12-7-18-20-13(12)10-3-1-2-4-16-10/h1-4,6,8,11-12,18-19H,5,7H2,(H,15,17)(H,21,22)/t11-,12+/m0/s1
InChIKeyNWCSCKTYKIMEJD-NWDGAFQWSA-N
MW300.32 g/mol
LogP-0.23
Rot. Bonds6

About (2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid (PubChem CID 670999) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid
PubChem CID670999
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N[C@@H]1CNN=C1c1ccccn1
InChIInChI=1S/C14H16N6O2/c21-14(22)11(5-9-6-15-8-17-9)19-12-7-18-20-13(12)10-3-1-2-4-16-10/h1-4,6,8,11-12,18-19H,5,7H2,(H,15,17)(H,21,22)/t11-,12+/m0/s1
InChIKeyNWCSCKTYKIMEJD-NWDGAFQWSA-N
XLogP-0.23
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 22798985
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CID 30051636
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CID 162305209
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(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
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N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 164773846
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid (CID 670999) is (2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)N[C@@H]1CNN=C1c1ccccn1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid?
The InChIKey is NWCSCKTYKIMEJD-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16N6O2/c21-14(22)11(5-9-6-15-8-17-9)19-12-7-18-20-13(12)10-3-1-2-4-16-10/h1-4,6,8,11-12,18-19H,5,7H2,(H,15,17)(H,21,22)/t11-,12+/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid has a molecular weight of 300.32 g/mol, XLogP of -0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-3-pyridin-2-yl-4,5-dihydro-1H-pyrazol-4-yl]amino]propanoic acid is sourced from PubChem (CID 670999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).