5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline

C25H31ClFN7O4 — CID 156897485

IUPAC5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline
SMILESCCn1nc([N+](=O)[O-])cc1C1(O)CC2CC(c3nn(C)c(N)c3C=O)CC2C1.CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H24N6O4.C7H7ClFN/c1-3-23-14(6-15(20-23)24(27)28)18(26)7-11-4-10(5-12(11)8-18)16-13(9-25)17(19)22(2)21-16;1-10-5-2-3-7(9)6(8)4-5/h6,9-12,26H,3-5,7-8,19H2,1-2H3;2-4,10H,1H3
InChIKeyWAMCGPPLYKTUCD-UHFFFAOYSA-N
MW548.02 g/mol
LogP4.25
Rot. Bonds6

About 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline

5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline (PubChem CID 156897485) has the molecular formula C25H31ClFN7O4 and a molecular weight of 548.02 g/mol. Its IUPAC name is 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline.

Molecular Properties

Compound Name5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline
PubChem CID156897485
Molecular FormulaC25H31ClFN7O4
Molecular Weight548.02 g/mol
Exact Mass547.21
IUPAC Name5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline
SMILESCCn1nc([N+](=O)[O-])cc1C1(O)CC2CC(c3nn(C)c(N)c3C=O)CC2C1.CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H24N6O4.C7H7ClFN/c1-3-23-14(6-15(20-23)24(27)28)18(26)7-11-4-10(5-12(11)8-18)16-13(9-25)17(19)22(2)21-16;1-10-5-2-3-7(9)6(8)4-5/h6,9-12,26H,3-5,7-8,19H2,1-2H3;2-4,10H,1H3
InChIKeyWAMCGPPLYKTUCD-UHFFFAOYSA-N
XLogP4.25
TPSA154.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.02
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline?
The IUPAC name of 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline (CID 156897485) is 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline.
What is the SMILES notation for 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline?
The canonical SMILES for 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline is CCn1nc([N+](=O)[O-])cc1C1(O)CC2CC(c3nn(C)c(N)c3C=O)CC2C1.CNc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline?
The InChIKey is WAMCGPPLYKTUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4.C7H7ClFN/c1-3-23-14(6-15(20-23)24(27)28)18(26)7-11-4-10(5-12(11)8-18)16-13(9-25)17(19)22(2)21-16;1-10-5-2-3-7(9)6(8)4-5/h6,9-12,26H,3-5,7-8,19H2,1-2H3;2-4,10H,1H3.
What are the key properties of 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline?
5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline has a molecular weight of 548.02 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline is sourced from PubChem (CID 156897485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).