1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine

C18H23N3O2S — CID 96540875

IUPAC1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine
SMILESO=S1(=O)CC[C@@H](n2cc(CNCC3(c4ccccc4)CC3)cn2)C1
InChIInChI=1S/C18H23N3O2S/c22-24(23)9-6-17(13-24)21-12-15(11-20-21)10-19-14-18(7-8-18)16-4-2-1-3-5-16/h1-5,11-12,17,19H,6-10,13-14H2/t17-/m1/s1
InChIKeyQCMFFBZQQNZJFL-QGZVFWFLSA-N
MW345.47 g/mol
LogP2.06
Rot. Bonds6

About 1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine

1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine (PubChem CID 96540875) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine
PubChem CID96540875
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine
SMILESO=S1(=O)CC[C@@H](n2cc(CNCC3(c4ccccc4)CC3)cn2)C1
InChIInChI=1S/C18H23N3O2S/c22-24(23)9-6-17(13-24)21-12-15(11-20-21)10-19-14-18(7-8-18)16-4-2-1-3-5-16/h1-5,11-12,17,19H,6-10,13-14H2/t17-/m1/s1
InChIKeyQCMFFBZQQNZJFL-QGZVFWFLSA-N
XLogP2.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine?
The IUPAC name of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine (CID 96540875) is 1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine.
What is the SMILES notation for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine?
The canonical SMILES for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine is O=S1(=O)CC[C@@H](n2cc(CNCC3(c4ccccc4)CC3)cn2)C1.
What is the InChIKey of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine?
The InChIKey is QCMFFBZQQNZJFL-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-24(23)9-6-17(13-24)21-12-15(11-20-21)10-19-14-18(7-8-18)16-4-2-1-3-5-16/h1-5,11-12,17,19H,6-10,13-14H2/t17-/m1/s1.
What are the key properties of 1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine?
1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine has a molecular weight of 345.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine is sourced from PubChem (CID 96540875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).