2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid

C18H22N6O4 — CID 175896103

IUPAC2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid
SMILESCC(C)n1nc(-c2ncc(CC(=O)O)cn2)c(C#N)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22N6O4/c1-10(2)24-16(22-17(27)28-18(3,4)5)12(7-19)14(23-24)15-20-8-11(9-21-15)6-13(25)26/h8-10H,6H2,1-5H3,(H,22,27)(H,25,26)
InChIKeyZKRRAHLAMQEKEY-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.77
Rot. Bonds5

About 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid

2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid (PubChem CID 175896103) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid
PubChem CID175896103
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid
SMILESCC(C)n1nc(-c2ncc(CC(=O)O)cn2)c(C#N)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22N6O4/c1-10(2)24-16(22-17(27)28-18(3,4)5)12(7-19)14(23-24)15-20-8-11(9-21-15)6-13(25)26/h8-10H,6H2,1-5H3,(H,22,27)(H,25,26)
InChIKeyZKRRAHLAMQEKEY-UHFFFAOYSA-N
XLogP2.77
TPSA143.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid (CID 175896103) is 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid is CC(C)n1nc(-c2ncc(CC(=O)O)cn2)c(C#N)c1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid?
The InChIKey is ZKRRAHLAMQEKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-10(2)24-16(22-17(27)28-18(3,4)5)12(7-19)14(23-24)15-20-8-11(9-21-15)6-13(25)26/h8-10H,6H2,1-5H3,(H,22,27)(H,25,26).
What are the key properties of 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid?
2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid has a molecular weight of 386.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 175896103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).