1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C21H28N4O3 — CID 122090578

IUPAC1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccnn2Cc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C21H28N4O3/c1-20(2,3)16-7-5-15(6-8-16)13-25-17(9-11-22-25)23-19(28)24-12-10-21(4,14-24)18(26)27/h5-9,11H,10,12-14H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyTZZCVGOWPOQPCR-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.56
Rot. Bonds4

About 1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122090578) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122090578
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccnn2Cc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C21H28N4O3/c1-20(2,3)16-7-5-15(6-8-16)13-25-17(9-11-22-25)23-19(28)24-12-10-21(4,14-24)18(26)27/h5-9,11H,10,12-14H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyTZZCVGOWPOQPCR-UHFFFAOYSA-N
XLogP3.56
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090400
1-[(2-tert-butylpyrazol-3-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090412
1-[[2-(1-cyclopropylethyl)pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090384
N-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-1,8-dioxa-4-azaspiro[5.5]undecane-4-carboxamide
CID 139000153
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(2-oxoazocan-1-yl)acetamide
CID 55756900
1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078680
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079106
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-pyrazol-1-ylpropanamide
CID 134048943
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-6-methylpyridine-3-carboxamide
CID 31124402
1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079827

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122090578) is 1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccnn2Cc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is TZZCVGOWPOQPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-20(2,3)16-7-5-15(6-8-16)13-25-17(9-11-22-25)23-19(28)24-12-10-21(4,14-24)18(26)27/h5-9,11H,10,12-14H2,1-4H3,(H,23,28)(H,26,27).
What are the key properties of 1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122090578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).