tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C26H31N5O3 — CID 139296776

IUPACtert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1cccc(C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H31N5O3/c1-16-7-6-8-17(2)22(16)31-23(18-9-11-19(12-10-18)28-24(27)32)20-15-30(14-13-21(20)29-31)25(33)34-26(3,4)5/h6-12H,13-15H2,1-5H3,(H3,27,28,32)
InChIKeyHPDODYLQSDMPHD-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 139296776) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID139296776
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Nametert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1cccc(C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H31N5O3/c1-16-7-6-8-17(2)22(16)31-23(18-9-11-19(12-10-18)28-24(27)32)20-15-30(14-13-21(20)29-31)25(33)34-26(3,4)5/h6-12H,13-15H2,1-5H3,(H3,27,28,32)
InChIKeyHPDODYLQSDMPHD-UHFFFAOYSA-N
XLogP4.94
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 139296776) is tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cc1cccc(C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is HPDODYLQSDMPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-16-7-6-8-17(2)22(16)31-23(18-9-11-19(12-10-18)28-24(27)32)20-15-30(14-13-21(20)29-31)25(33)34-26(3,4)5/h6-12H,13-15H2,1-5H3,(H3,27,28,32).
What are the key properties of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 139296776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).