1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

C21H24N6O3 — CID 118365036

IUPAC1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCOc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)nc(CN3CCCC3=O)c12
InChIInChI=1S/C21H24N6O3/c1-13(14-7-4-3-5-8-14)22-21(29)24-17-11-15-19(20(30-2)26-25-15)16(23-17)12-27-10-6-9-18(27)28/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,25,26)(H2,22,23,24,29)/t13-/m1/s1
InChIKeyAKBPJSDLULNZPE-CYBMUJFWSA-N
MW408.46 g/mol
LogP2.97
Rot. Bonds6

About 1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 118365036) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID118365036
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCOc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)nc(CN3CCCC3=O)c12
InChIInChI=1S/C21H24N6O3/c1-13(14-7-4-3-5-8-14)22-21(29)24-17-11-15-19(20(30-2)26-25-15)16(23-17)12-27-10-6-9-18(27)28/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,25,26)(H2,22,23,24,29)/t13-/m1/s1
InChIKeyAKBPJSDLULNZPE-CYBMUJFWSA-N
XLogP2.97
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (CID 118365036) is 1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)nc(CN3CCCC3=O)c12.
What is the InChIKey of 1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is AKBPJSDLULNZPE-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13(14-7-4-3-5-8-14)22-21(29)24-17-11-15-19(20(30-2)26-25-15)16(23-17)12-27-10-6-9-18(27)28/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3,(H,25,26)(H2,22,23,24,29)/t13-/m1/s1.
What are the key properties of 1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?
1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 408.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[(2-oxopyrrolidin-1-yl)methyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 118365036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).