1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C21H19ClN6O — CID 121416514

IUPAC1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H](C)c4ccccc4Cl)ncc32)ccn1
InChIInChI=1S/C21H19ClN6O/c1-13-9-16(7-8-23-13)28-19-12-24-20(10-15(19)11-25-28)27-21(29)26-14(2)17-5-3-4-6-18(17)22/h3-12,14H,1-2H3,(H2,24,26,27,29)/t14-/m1/s1
InChIKeyCCHUERFTXZQZRF-CQSZACIVSA-N
MW406.88 g/mol
LogP4.66
Rot. Bonds4

About 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416514) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416514
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H](C)c4ccccc4Cl)ncc32)ccn1
InChIInChI=1S/C21H19ClN6O/c1-13-9-16(7-8-23-13)28-19-12-24-20(10-15(19)11-25-28)27-21(29)26-14(2)17-5-3-4-6-18(17)22/h3-12,14H,1-2H3,(H2,24,26,27,29)/t14-/m1/s1
InChIKeyCCHUERFTXZQZRF-CQSZACIVSA-N
XLogP4.66
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416514) is 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H](C)c4ccccc4Cl)ncc32)ccn1.
What is the InChIKey of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is CCHUERFTXZQZRF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-13-9-16(7-8-23-13)28-19-12-24-20(10-15(19)11-25-28)27-21(29)26-14(2)17-5-3-4-6-18(17)22/h3-12,14H,1-2H3,(H2,24,26,27,29)/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 406.88 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).