tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate

C21H29N5O3 — CID 122598270

IUPACtert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29N5O3/c1-21(2,3)29-20(28)26-11-10-18(14-26)25(5)19(27)23-17-8-6-15(7-9-17)16-12-22-24(4)13-16/h6-9,12-13,18H,10-11,14H2,1-5H3,(H,23,27)/t18-/m1/s1
InChIKeyPBVKMSDDHFHNBO-GOSISDBHSA-N
MW399.50 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 122598270) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate
PubChem CID122598270
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nametert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29N5O3/c1-21(2,3)29-20(28)26-11-10-18(14-26)25(5)19(27)23-17-8-6-15(7-9-17)16-12-22-24(4)13-16/h6-9,12-13,18H,10-11,14H2,1-5H3,(H,23,27)/t18-/m1/s1
InChIKeyPBVKMSDDHFHNBO-GOSISDBHSA-N
XLogP3.56
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{4-[1-(3-methylbutyl)-1H-pyrazol-4-yl]phenyl}-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57509943
N-[2-(3-phenylpyrazol-1-yl)propyl]piperidine-1-carboxamide
CID 118514522
N-[1-(3-phenylpyrazol-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 118514528
N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 123583803
(3R)-3-fluoro-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155514780
(3R)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155523602
(3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155528352
(3S)-3-fluoro-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155529170
(3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide
CID 155530638
N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155534967
(3R)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide
CID 155558996
N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155560003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate (CID 122598270) is tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate is CN(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is PBVKMSDDHFHNBO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-21(2,3)29-20(28)26-11-10-18(14-26)25(5)19(27)23-17-8-6-15(7-9-17)16-12-22-24(4)13-16/h6-9,12-13,18H,10-11,14H2,1-5H3,(H,23,27)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]carbamoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122598270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).