tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C22H29N7O5S — CID 90331637

IUPACtert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(N)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C22H29N7O5S/c1-21(2,3)34-20(31)28-12-9-22(8-11-23,10-13-28)29-14-17(18(24)30)19(27-29)26-15-4-6-16(7-5-15)35(25,32)33/h4-7,14H,8-10,12-13H2,1-3H3,(H2,24,30)(H,26,27)(H2,25,32,33)
InChIKeyOGCZPYZSIANOCF-UHFFFAOYSA-N
MW503.59 g/mol
LogP2.01
Rot. Bonds6

About tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 90331637) has the molecular formula C22H29N7O5S and a molecular weight of 503.59 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID90331637
Molecular FormulaC22H29N7O5S
Molecular Weight503.59 g/mol
Exact Mass503.20
IUPAC Nametert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(N)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C22H29N7O5S/c1-21(2,3)34-20(31)28-12-9-22(8-11-23,10-13-28)29-14-17(18(24)30)19(27-29)26-15-4-6-16(7-5-15)35(25,32)33/h4-7,14H,8-10,12-13H2,1-3H3,(H2,24,30)(H,26,27)(H2,25,32,33)
InChIKeyOGCZPYZSIANOCF-UHFFFAOYSA-N
XLogP2.01
TPSA186.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

CID 71534822
CID 71534822
CID 71536246
CID 71536246
CID 71536247
CID 71536247
CID 71536250
CID 71536250
CID 71536252
CID 71536252
CID 71536253
CID 71536253
CID 71536505
CID 71536505
CID 71536781
CID 71536781
CID 71536783
CID 71536783
CID 86729380
CID 86729380
CID 86729404
CID 86729404
CID 86729411
CID 86729411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 90331637) is tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(S(N)(=O)=O)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is OGCZPYZSIANOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O5S/c1-21(2,3)34-20(31)28-12-9-22(8-11-23,10-13-28)29-14-17(18(24)30)19(27-29)26-15-4-6-16(7-5-15)35(25,32)33/h4-7,14H,8-10,12-13H2,1-3H3,(H2,24,30)(H,26,27)(H2,25,32,33).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 503.59 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-(4-sulfamoylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90331637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).