1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone

C23H25BrClN5O — CID 21065376

IUPAC1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C23H25BrClN5O/c24-18-13-27-30-21(11-20(28-23(18)30)17-5-1-2-6-19(17)25)26-12-16-4-3-9-29(14-16)22(31)10-15-7-8-15/h1-2,5-6,11,13,15-16,26H,3-4,7-10,12,14H2
InChIKeyDECHBYCWHKNRQR-UHFFFAOYSA-N
MW502.84 g/mol
LogP5.26
Rot. Bonds6

About 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone (PubChem CID 21065376) has the molecular formula C23H25BrClN5O and a molecular weight of 502.84 g/mol. Its IUPAC name is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone
PubChem CID21065376
Molecular FormulaC23H25BrClN5O
Molecular Weight502.84 g/mol
Exact Mass501.09
IUPAC Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C23H25BrClN5O/c24-18-13-27-30-21(11-20(28-23(18)30)17-5-1-2-6-19(17)25)26-12-16-4-3-9-29(14-16)22(31)10-15-7-8-15/h1-2,5-6,11,13,15-16,26H,3-4,7-10,12,14H2
InChIKeyDECHBYCWHKNRQR-UHFFFAOYSA-N
XLogP5.26
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.84
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone (CID 21065376) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone is O=C(CC1CC1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.
What is the InChIKey of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone?
The InChIKey is DECHBYCWHKNRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN5O/c24-18-13-27-30-21(11-20(28-23(18)30)17-5-1-2-6-19(17)25)26-12-16-4-3-9-29(14-16)22(31)10-15-7-8-15/h1-2,5-6,11,13,15-16,26H,3-4,7-10,12,14H2.
What are the key properties of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone?
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone has a molecular weight of 502.84 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 21065376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).