2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C27H23Cl2N5 — CID 3302824

IUPAC2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCCC2
InChIInChI=1S/C27H23Cl2N5/c28-19-12-11-18(23(29)13-19)15-34-16-22(26(33-34)17-7-3-1-4-8-17)25-20-9-5-2-6-10-24(20)32-27(31)21(25)14-30/h1,3-4,7-8,11-13,16H,2,5-6,9-10,15H2,(H2,31,32)
InChIKeyHFBCDRPTDHZQMK-UHFFFAOYSA-N
MW488.42 g/mol
LogP6.69
Rot. Bonds4

About 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 3302824) has the molecular formula C27H23Cl2N5 and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID3302824
Molecular FormulaC27H23Cl2N5
Molecular Weight488.42 g/mol
Exact Mass487.13
IUPAC Name2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCCC2
InChIInChI=1S/C27H23Cl2N5/c28-19-12-11-18(23(29)13-19)15-34-16-22(26(33-34)17-7-3-1-4-8-17)25-20-9-5-2-6-10-24(20)32-27(31)21(25)14-30/h1,3-4,7-8,11-13,16H,2,5-6,9-10,15H2,(H2,31,32)
InChIKeyHFBCDRPTDHZQMK-UHFFFAOYSA-N
XLogP6.69
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 3302824) is 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCCC2.
What is the InChIKey of 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is HFBCDRPTDHZQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5/c28-19-12-11-18(23(29)13-19)15-34-16-22(26(33-34)17-7-3-1-4-8-17)25-20-9-5-2-6-10-24(20)32-27(31)21(25)14-30/h1,3-4,7-8,11-13,16H,2,5-6,9-10,15H2,(H2,31,32).
What are the key properties of 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 488.42 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 3302824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).