N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide

C16H23N5O — CID 100844062

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
SMILESCn1cc([C@@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)cn1
InChIInChI=1S/C16H23N5O/c1-16(11-17,13-5-6-13)19-15(22)10-21-7-3-4-14(21)12-8-18-20(2)9-12/h8-9,13-14H,3-7,10H2,1-2H3,(H,19,22)/t14-,16-/m0/s1
InChIKeyRVHRUWMDKYUPRT-HOCLYGCPSA-N
MW301.39 g/mol
LogP1.37
Rot. Bonds5

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide (PubChem CID 100844062) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
PubChem CID100844062
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
SMILESCn1cc([C@@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)cn1
InChIInChI=1S/C16H23N5O/c1-16(11-17,13-5-6-13)19-15(22)10-21-7-3-4-14(21)12-8-18-20(2)9-12/h8-9,13-14H,3-7,10H2,1-2H3,(H,19,22)/t14-,16-/m0/s1
InChIKeyRVHRUWMDKYUPRT-HOCLYGCPSA-N
XLogP1.37
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide (CID 100844062) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide is Cn1cc([C@@H]2CCCN2CC(=O)N[C@@](C)(C#N)C2CC2)cn1.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is RVHRUWMDKYUPRT-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H23N5O/c1-16(11-17,13-5-6-13)19-15(22)10-21-7-3-4-14(21)12-8-18-20(2)9-12/h8-9,13-14H,3-7,10H2,1-2H3,(H,19,22)/t14-,16-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 301.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 100844062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).