1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

C23H22BrN5O2 — CID 11995516

IUPAC1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Br)cc1
InChIInChI=1S/C23H22BrN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
InChIKeyUWOKTBSWRFWHHD-UHFFFAOYSA-N
MW480.37 g/mol
LogP4.31
Rot. Bonds5

About 1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 11995516) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID11995516
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC Name1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Br)cc1
InChIInChI=1S/C23H22BrN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
InChIKeyUWOKTBSWRFWHHD-UHFFFAOYSA-N
XLogP4.31
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (CID 11995516) is 1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Br)cc1.
What is the InChIKey of 1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is UWOKTBSWRFWHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30).
What are the key properties of 1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 480.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-cyano-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 11995516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).