(2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile

C17H25N5O — CID 94544640

IUPAC(2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile
SMILESCn1cc(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)cn1
InChIInChI=1S/C17H25N5O/c1-20-13-15(12-19-20)17(23)22-9-7-21(8-10-22)16(11-18)14-5-3-2-4-6-14/h12-14,16H,2-10H2,1H3/t16-/m1/s1
InChIKeyXDUSTRHIUQVAAV-MRXNPFEDSA-N
MW315.42 g/mol
LogP1.65
Rot. Bonds3

About (2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile

(2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 94544640) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID94544640
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile
SMILESCn1cc(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)cn1
InChIInChI=1S/C17H25N5O/c1-20-13-15(12-19-20)17(23)22-9-7-21(8-10-22)16(11-18)14-5-3-2-4-6-14/h12-14,16H,2-10H2,1H3/t16-/m1/s1
InChIKeyXDUSTRHIUQVAAV-MRXNPFEDSA-N
XLogP1.65
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-cyclohexyl-2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetonitrile
CID 94668481
[4-(1-hydroxyethyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 113238255
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
[4-(1-aminoethyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone;hydrochloride
CID 119260468
2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile
CID 60692955
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
(3S)-N-methyl-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 95839704
[3-(dimethylamino)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 141277119
N-[cyano(cyclopropyl)methyl]-1-methylpyrazole-4-carboxamide
CID 63823243
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1-methylpyrazol-4-yl)methanone
CID 155998371

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of (2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile (CID 94544640) is (2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for (2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile is Cn1cc(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)cn1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is XDUSTRHIUQVAAV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N5O/c1-20-13-15(12-19-20)17(23)22-9-7-21(8-10-22)16(11-18)14-5-3-2-4-6-14/h12-14,16H,2-10H2,1H3/t16-/m1/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile?
(2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 315.42 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 94544640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).