1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea

C20H20Cl2N8O — CID 118540075

IUPAC1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCC(C)c1c(NC(=O)Nc2ccc(-n3cc(CN)cn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H20Cl2N8O/c1-11(2)19-15(9-24-18-6-17(22)28-30(18)19)27-20(31)26-13-3-4-16(14(21)5-13)29-10-12(7-23)8-25-29/h3-6,8-11H,7,23H2,1-2H3,(H2,26,27,31)
InChIKeyOZELESYVBXOCIX-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.45
Rot. Bonds5

About 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea

1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 118540075) has the molecular formula C20H20Cl2N8O and a molecular weight of 459.34 g/mol. Its IUPAC name is 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
PubChem CID118540075
Molecular FormulaC20H20Cl2N8O
Molecular Weight459.34 g/mol
Exact Mass458.11
IUPAC Name1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCC(C)c1c(NC(=O)Nc2ccc(-n3cc(CN)cn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H20Cl2N8O/c1-11(2)19-15(9-24-18-6-17(22)28-30(18)19)27-20(31)26-13-3-4-16(14(21)5-13)29-10-12(7-23)8-25-29/h3-6,8-11H,7,23H2,1-2H3,(H2,26,27,31)
InChIKeyOZELESYVBXOCIX-UHFFFAOYSA-N
XLogP4.45
TPSA115.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The IUPAC name of 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (CID 118540075) is 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.
What is the SMILES notation for 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The canonical SMILES for 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is CC(C)c1c(NC(=O)Nc2ccc(-n3cc(CN)cn3)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
The InChIKey is OZELESYVBXOCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N8O/c1-11(2)19-15(9-24-18-6-17(22)28-30(18)19)27-20(31)26-13-3-4-16(14(21)5-13)29-10-12(7-23)8-25-29/h3-6,8-11H,7,23H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?
1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea has a molecular weight of 459.34 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chlorophenyl]-3-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is sourced from PubChem (CID 118540075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).