(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide

C17H25N5O2 — CID 94014347

IUPAC(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@@H](C(N)=O)C1
InChIInChI=1S/C17H25N5O2/c1-12-15(13(2)22(20-12)10-4-8-18)6-7-16(23)21-9-3-5-14(11-21)17(19)24/h14H,3-7,9-11H2,1-2H3,(H2,19,24)/t14-/m1/s1
InChIKeyDBKAATYVQMOJOY-CQSZACIVSA-N
MW331.42 g/mol
LogP1.07
Rot. Bonds6

About (3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide

(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide (PubChem CID 94014347) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide
PubChem CID94014347
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@@H](C(N)=O)C1
InChIInChI=1S/C17H25N5O2/c1-12-15(13(2)22(20-12)10-4-8-18)6-7-16(23)21-9-3-5-14(11-21)17(19)24/h14H,3-7,9-11H2,1-2H3,(H2,19,24)/t14-/m1/s1
InChIKeyDBKAATYVQMOJOY-CQSZACIVSA-N
XLogP1.07
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32506233
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide
CID 109399955
1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42525412
3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
CID 46556007
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-ethyl-N-methylpropanamide
CID 134063394
3-[3,5-dimethyl-4-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]pyrazol-1-yl]propanenitrile
CID 31533439
3-[4-[3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
CID 94110109
3-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]propanenitrile
CID 79219987
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124687726
1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 26331996
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-(2-methylpropyl)propanamide
CID 134058992

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide (CID 94014347) is (3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide is Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@@H](C(N)=O)C1.
What is the InChIKey of (3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide?
The InChIKey is DBKAATYVQMOJOY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12-15(13(2)22(20-12)10-4-8-18)6-7-16(23)21-9-3-5-14(11-21)17(19)24/h14H,3-7,9-11H2,1-2H3,(H2,19,24)/t14-/m1/s1.
What are the key properties of (3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide?
(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 94014347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).