2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide

C25H21BrClN5O — CID 21366619

IUPAC2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C3=NCCCN3)cc2Cl)n(-c2ccc3cc(Br)ccc3c2)n1
InChIInChI=1S/C25H21BrClN5O/c1-15-11-23(32(31-15)20-7-4-16-12-19(26)6-3-17(16)13-20)25(33)30-22-8-5-18(14-21(22)27)24-28-9-2-10-29-24/h3-8,11-14H,2,9-10H2,1H3,(H,28,29)(H,30,33)
InChIKeyNJJXJZAXISQTRR-UHFFFAOYSA-N
MW522.83 g/mol
LogP5.74
Rot. Bonds4

About 2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide

2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 21366619) has the molecular formula C25H21BrClN5O and a molecular weight of 522.83 g/mol. Its IUPAC name is 2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID21366619
Molecular FormulaC25H21BrClN5O
Molecular Weight522.83 g/mol
Exact Mass521.06
IUPAC Name2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C3=NCCCN3)cc2Cl)n(-c2ccc3cc(Br)ccc3c2)n1
InChIInChI=1S/C25H21BrClN5O/c1-15-11-23(32(31-15)20-7-4-16-12-19(26)6-3-17(16)13-20)25(33)30-22-8-5-18(14-21(22)27)24-28-9-2-10-29-24/h3-8,11-14H,2,9-10H2,1H3,(H,28,29)(H,30,33)
InChIKeyNJJXJZAXISQTRR-UHFFFAOYSA-N
XLogP5.74
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.83
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide (CID 21366619) is 2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(C3=NCCCN3)cc2Cl)n(-c2ccc3cc(Br)ccc3c2)n1.
What is the InChIKey of 2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NJJXJZAXISQTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN5O/c1-15-11-23(32(31-15)20-7-4-16-12-19(26)6-3-17(16)13-20)25(33)30-22-8-5-18(14-21(22)27)24-28-9-2-10-29-24/h3-8,11-14H,2,9-10H2,1H3,(H,28,29)(H,30,33).
What are the key properties of 2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide?
2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 522.83 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromonaphthalen-2-yl)-N-[2-chloro-4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 21366619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).