tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate

C21H24ClN3O2 — CID 66861200

IUPACtert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C1CC1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24ClN3O2/c1-12-18(15-11-16(15)20(26)27-21(2,3)4)19(24(5)23-12)25-9-8-13-10-14(22)6-7-17(13)25/h6-10,15-16H,11H2,1-5H3
InChIKeyVHFXXCUSYMPCTM-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate

tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 66861200) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate
PubChem CID66861200
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Nametert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C1CC1C(=O)OC(C)(C)C
InChIInChI=1S/C21H24ClN3O2/c1-12-18(15-11-16(15)20(26)27-21(2,3)4)19(24(5)23-12)25-9-8-13-10-14(22)6-7-17(13)25/h6-10,15-16H,11H2,1-5H3
InChIKeyVHFXXCUSYMPCTM-UHFFFAOYSA-N
XLogP4.77
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate (CID 66861200) is tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate is Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C1CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is VHFXXCUSYMPCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-12-18(15-11-16(15)20(26)27-21(2,3)4)19(24(5)23-12)25-9-8-13-10-14(22)6-7-17(13)25/h6-10,15-16H,11H2,1-5H3.
What are the key properties of tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate?
tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 385.90 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66861200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).