2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde

C18H20Cl2N4O — CID 166808214

IUPAC2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde
SMILESCC1C(CNc2n[nH]c3cc(Cl)c(C(C)(C)C)cc23)=NC(Cl)=C1C=O
InChIInChI=1S/C18H20Cl2N4O/c1-9-11(8-25)16(20)22-15(9)7-21-17-10-5-12(18(2,3)4)13(19)6-14(10)23-24-17/h5-6,8-9H,7H2,1-4H3,(H2,21,23,24)
InChIKeyASXZIYOMNOIHPT-UHFFFAOYSA-N
MW379.29 g/mol
LogP4.67
Rot. Bonds4

About 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde

2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde (PubChem CID 166808214) has the molecular formula C18H20Cl2N4O and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde.

Molecular Properties

Compound Name2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde
PubChem CID166808214
Molecular FormulaC18H20Cl2N4O
Molecular Weight379.29 g/mol
Exact Mass378.10
IUPAC Name2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde
SMILESCC1C(CNc2n[nH]c3cc(Cl)c(C(C)(C)C)cc23)=NC(Cl)=C1C=O
InChIInChI=1S/C18H20Cl2N4O/c1-9-11(8-25)16(20)22-15(9)7-21-17-10-5-12(18(2,3)4)13(19)6-14(10)23-24-17/h5-6,8-9H,7H2,1-4H3,(H2,21,23,24)
InChIKeyASXZIYOMNOIHPT-UHFFFAOYSA-N
XLogP4.67
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde?
The IUPAC name of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde (CID 166808214) is 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde.
What is the SMILES notation for 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde?
The canonical SMILES for 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde is CC1C(CNc2n[nH]c3cc(Cl)c(C(C)(C)C)cc23)=NC(Cl)=C1C=O.
What is the InChIKey of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde?
The InChIKey is ASXZIYOMNOIHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O/c1-9-11(8-25)16(20)22-15(9)7-21-17-10-5-12(18(2,3)4)13(19)6-14(10)23-24-17/h5-6,8-9H,7H2,1-4H3,(H2,21,23,24).
What are the key properties of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde?
2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde has a molecular weight of 379.29 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methyl-3H-pyrrole-4-carbaldehyde is sourced from PubChem (CID 166808214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).