N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

C22H29ClN4O2 — CID 177028979

IUPACN-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1C(=O)NC(C)c1ccc(-c2cc(Cl)nn2C)cc1
InChIInChI=1S/C22H29ClN4O2/c1-14(2)12-21(28)27-11-5-6-18(27)22(29)24-15(3)16-7-9-17(10-8-16)19-13-20(23)25-26(19)4/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,24,29)
InChIKeyVHYNJNNGKXCKKT-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.95
Rot. Bonds6

About N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 177028979) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID177028979
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC NameN-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1C(=O)NC(C)c1ccc(-c2cc(Cl)nn2C)cc1
InChIInChI=1S/C22H29ClN4O2/c1-14(2)12-21(28)27-11-5-6-18(27)22(29)24-15(3)16-7-9-17(10-8-16)19-13-20(23)25-26(19)4/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,24,29)
InChIKeyVHYNJNNGKXCKKT-UHFFFAOYSA-N
XLogP3.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177029067
N-[(1S)-1-(3-fluorophenyl)ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385869
ethane;N-[1-(4-fluorophenyl)ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide;3-methyl-1,2-oxazole
CID 170578308
N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 170955551
(2S)-N-(2-chloroquinolin-6-yl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 123233355
(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535304
N-[2,2-difluoro-1-[4-(1H-pyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177028962
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
N-[1-(4-bromophenyl)ethyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 55606366
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 46120119
N-ethyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170386383

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (CID 177028979) is N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is CC(C)CC(=O)N1CCCC1C(=O)NC(C)c1ccc(-c2cc(Cl)nn2C)cc1.
What is the InChIKey of N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is VHYNJNNGKXCKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-14(2)12-21(28)27-11-5-6-18(27)22(29)24-15(3)16-7-9-17(10-8-16)19-13-20(23)25-26(19)4/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,24,29).
What are the key properties of N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 416.95 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 177028979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).