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

C18H24N4O2 — CID 97470769

IUPAC[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)c2ccc[nH]2)cn1
InChIInChI=1S/C18H24N4O2/c1-21-11-14(10-20-21)9-16-17(24-12-13-4-5-13)6-8-22(16)18(23)15-3-2-7-19-15/h2-3,7,10-11,13,16-17,19H,4-6,8-9,12H2,1H3/t16-,17-/m0/s1
InChIKeyMRTDFGCPSBFNTF-IRXDYDNUSA-N
MW328.42 g/mol
LogP2.00
Rot. Bonds6

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

[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97470769) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97470769
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)c2ccc[nH]2)cn1
InChIInChI=1S/C18H24N4O2/c1-21-11-14(10-20-21)9-16-17(24-12-13-4-5-13)6-8-22(16)18(23)15-3-2-7-19-15/h2-3,7,10-11,13,16-17,19H,4-6,8-9,12H2,1H3/t16-,17-/m0/s1
InChIKeyMRTDFGCPSBFNTF-IRXDYDNUSA-N
XLogP2.00
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 97470769) is [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is Cn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)c2ccc[nH]2)cn1.
What is the InChIKey of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is MRTDFGCPSBFNTF-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-21-11-14(10-20-21)9-16-17(24-12-13-4-5-13)6-8-22(16)18(23)15-3-2-7-19-15/h2-3,7,10-11,13,16-17,19H,4-6,8-9,12H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 328.42 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97470769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).