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

C29H37N5O3 — CID 139296406

IUPACtert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1cccc(CC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C29H37N5O3/c1-18(2)16-21-9-7-8-19(3)25(21)34-26(20-10-12-22(13-11-20)31-27(30)35)23-17-33(15-14-24(23)32-34)28(36)37-29(4,5)6/h7-13,18H,14-17H2,1-6H3,(H3,30,31,35)
InChIKeyLOTFQDNOWJVVKB-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.83
Rot. Bonds5

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

tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 139296406) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID139296406
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Nametert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1cccc(CC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C29H37N5O3/c1-18(2)16-21-9-7-8-19(3)25(21)34-26(20-10-12-22(13-11-20)31-27(30)35)23-17-33(15-14-24(23)32-34)28(36)37-29(4,5)6/h7-13,18H,14-17H2,1-6H3,(H3,30,31,35)
InChIKeyLOTFQDNOWJVVKB-UHFFFAOYSA-N
XLogP5.83
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.83
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-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 139296406) is tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-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-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cc1cccc(CC(C)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-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is LOTFQDNOWJVVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-18(2)16-21-9-7-8-19(3)25(21)34-26(20-10-12-22(13-11-20)31-27(30)35)23-17-33(15-14-24(23)32-34)28(36)37-29(4,5)6/h7-13,18H,14-17H2,1-6H3,(H3,30,31,35).
What are the key properties of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 503.65 g/mol, XLogP of 5.83, 5 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-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 139296406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).