[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

C18H27N5O — CID 97392113

IUPAC[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCC(C)N(C)[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H27N5O/c1-13(2)22(4)16-7-9-23(18(24)15-6-5-8-19-15)17(16)10-14-11-20-21(3)12-14/h5-6,8,11-13,16-17,19H,7,9-10H2,1-4H3/t16-,17+/m1/s1
InChIKeyHMVMPTDVXJCXIT-SJORKVTESA-N
MW329.45 g/mol
LogP1.91
Rot. Bonds5

About [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97392113) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97392113
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCC(C)N(C)[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H27N5O/c1-13(2)22(4)16-7-9-23(18(24)15-6-5-8-19-15)17(16)10-14-11-20-21(3)12-14/h5-6,8,11-13,16-17,19H,7,9-10H2,1-4H3/t16-,17+/m1/s1
InChIKeyHMVMPTDVXJCXIT-SJORKVTESA-N
XLogP1.91
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 97392113) is [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is CC(C)N(C)[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is HMVMPTDVXJCXIT-SJORKVTESA-N. The full InChI is InChI=1S/C18H27N5O/c1-13(2)22(4)16-7-9-23(18(24)15-6-5-8-19-15)17(16)10-14-11-20-21(3)12-14/h5-6,8,11-13,16-17,19H,7,9-10H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 329.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97392113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).