tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate

C21H29N5O3 — CID 47033792

IUPACtert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCc1cc(C)n(-c2ccccc2NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H29N5O3/c1-15-14-16(2)26(23-15)18-9-7-6-8-17(18)22-19(27)24-10-12-25(13-11-24)20(28)29-21(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,22,27)
InChIKeyVGJZHUONDXHFDB-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 47033792) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate
PubChem CID47033792
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nametert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCc1cc(C)n(-c2ccccc2NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H29N5O3/c1-15-14-16(2)26(23-15)18-9-7-6-8-17(18)22-19(27)24-10-12-25(13-11-24)20(28)29-21(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,22,27)
InChIKeyVGJZHUONDXHFDB-UHFFFAOYSA-N
XLogP3.57
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3,3-dimethylbutanamide
CID 43074025
tert-butyl 4-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 55698240
(2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104605
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 47055020
3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111754558
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 43074055
ethyl 4-[[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]carbamoyl]piperazine-1-carboxylate
CID 72841399
N-[2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]phenyl]pyrrolidine-1-carboxamide
CID 55972966
2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
CID 43074030
methyl (3R)-3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]-4-methoxy-3-methylbutanoate
CID 97004143
tert-butyl 4-[4-(3,5-dimethylpyrazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carboxylate
CID 168824124
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 43073960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate (CID 47033792) is tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate is Cc1cc(C)n(-c2ccccc2NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is VGJZHUONDXHFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15-14-16(2)26(23-15)18-9-7-6-8-17(18)22-19(27)24-10-12-25(13-11-24)20(28)29-21(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,22,27).
What are the key properties of tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 47033792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).