N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride

C19H31ClN4O — CID 154897653

IUPACN-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride
SMILESC=CCn1cc(CN2C[C@H](CCC)[C@@H](NC(=O)C3CCC3)C2)cn1.Cl
InChIInChI=1S/C19H30N4O.ClH/c1-3-6-17-13-22(11-15-10-20-23(12-15)9-4-2)14-18(17)21-19(24)16-7-5-8-16;/h4,10,12,16-18H,2-3,5-9,11,13-14H2,1H3,(H,21,24);1H/t17-,18-;/m0./s1
InChIKeyDOEFFMHYYOZQFP-APTPAJQOSA-N
MW366.94 g/mol
LogP3.01
Rot. Bonds8

About N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride

N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride (PubChem CID 154897653) has the molecular formula C19H31ClN4O and a molecular weight of 366.94 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride
PubChem CID154897653
Molecular FormulaC19H31ClN4O
Molecular Weight366.94 g/mol
Exact Mass366.22
IUPAC NameN-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride
SMILESC=CCn1cc(CN2C[C@H](CCC)[C@@H](NC(=O)C3CCC3)C2)cn1.Cl
InChIInChI=1S/C19H30N4O.ClH/c1-3-6-17-13-22(11-15-10-20-23(12-15)9-4-2)14-18(17)21-19(24)16-7-5-8-16;/h4,10,12,16-18H,2-3,5-9,11,13-14H2,1H3,(H,21,24);1H/t17-,18-;/m0./s1
InChIKeyDOEFFMHYYOZQFP-APTPAJQOSA-N
XLogP3.01
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride (CID 154897653) is N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride is C=CCn1cc(CN2C[C@H](CCC)[C@@H](NC(=O)C3CCC3)C2)cn1.Cl.
What is the InChIKey of N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride?
The InChIKey is DOEFFMHYYOZQFP-APTPAJQOSA-N. The full InChI is InChI=1S/C19H30N4O.ClH/c1-3-6-17-13-22(11-15-10-20-23(12-15)9-4-2)14-18(17)21-19(24)16-7-5-8-16;/h4,10,12,16-18H,2-3,5-9,11,13-14H2,1H3,(H,21,24);1H/t17-,18-;/m0./s1.
What are the key properties of N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride?
N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride has a molecular weight of 366.94 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide;hydrochloride is sourced from PubChem (CID 154897653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).