[3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C20H25N7O — CID 121279637

IUPAC[3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(-c2cnn(C)c2)nc(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1
InChIInChI=1S/C20H25N7O/c1-12(2)16-8-18(25-24-16)20(28)27-6-5-14(11-27)19-22-13(3)7-17(23-19)15-9-21-26(4)10-15/h7-10,12,14H,5-6,11H2,1-4H3,(H,24,25)
InChIKeyKZMBBRVEMMYESC-UHFFFAOYSA-N
MW379.47 g/mol
LogP2.66
Rot. Bonds4

About [3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 121279637) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is [3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID121279637
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name[3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(-c2cnn(C)c2)nc(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1
InChIInChI=1S/C20H25N7O/c1-12(2)16-8-18(25-24-16)20(28)27-6-5-14(11-27)19-22-13(3)7-17(23-19)15-9-21-26(4)10-15/h7-10,12,14H,5-6,11H2,1-4H3,(H,24,25)
InChIKeyKZMBBRVEMMYESC-UHFFFAOYSA-N
XLogP2.66
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 121279637) is [3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is Cc1cc(-c2cnn(C)c2)nc(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1.
What is the InChIKey of [3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is KZMBBRVEMMYESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-12(2)16-8-18(25-24-16)20(28)27-6-5-14(11-27)19-22-13(3)7-17(23-19)15-9-21-26(4)10-15/h7-10,12,14H,5-6,11H2,1-4H3,(H,24,25).
What are the key properties of [3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 379.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 121279637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).