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

C27H33N5O3 — CID 139296911

IUPACtert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCc1cccc(C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H33N5O3/c1-6-18-9-7-8-17(2)23(18)32-24(19-10-12-20(13-11-19)29-25(28)33)21-16-31(15-14-22(21)30-32)26(34)35-27(3,4)5/h7-13H,6,14-16H2,1-5H3,(H3,28,29,33)
InChIKeyVTRLSMJTMAESFR-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.19
Rot. Bonds4

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

tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 139296911) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID139296911
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Nametert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCc1cccc(C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H33N5O3/c1-6-18-9-7-8-17(2)23(18)32-24(19-10-12-20(13-11-19)29-25(28)33)21-16-31(15-14-22(21)30-32)26(34)35-27(3,4)5/h7-13H,6,14-16H2,1-5H3,(H3,28,29,33)
InChIKeyVTRLSMJTMAESFR-UHFFFAOYSA-N
XLogP5.19
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.19
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-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 139296911) is tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-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-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CCc1cccc(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-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is VTRLSMJTMAESFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-6-18-9-7-8-17(2)23(18)32-24(19-10-12-20(13-11-19)29-25(28)33)21-16-31(15-14-22(21)30-32)26(34)35-27(3,4)5/h7-13H,6,14-16H2,1-5H3,(H3,28,29,33).
What are the key properties of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 5.19, 4 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-ethyl-6-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 139296911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).