(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide

C16H19BrN4O2 — CID 120788298

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccnn2Cc2cccc(Br)c2)O1
InChIInChI=1S/C16H19BrN4O2/c17-12-3-1-2-11(8-12)10-21-15(6-7-19-21)20-16(22)14-5-4-13(9-18)23-14/h1-3,6-8,13-14H,4-5,9-10,18H2,(H,20,22)/t13-,14+/m1/s1
InChIKeyOSAJTSDCOFLMPC-KGLIPLIRSA-N
MW379.26 g/mol
LogP2.14
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide (PubChem CID 120788298) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide
PubChem CID120788298
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccnn2Cc2cccc(Br)c2)O1
InChIInChI=1S/C16H19BrN4O2/c17-12-3-1-2-11(8-12)10-21-15(6-7-19-21)20-16(22)14-5-4-13(9-18)23-14/h1-3,6-8,13-14H,4-5,9-10,18H2,(H,20,22)/t13-,14+/m1/s1
InChIKeyOSAJTSDCOFLMPC-KGLIPLIRSA-N
XLogP2.14
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120792795
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]cyclohex-3-ene-1-carboxamide
CID 47047221
(2S,5R)-5-(aminomethyl)-N-(2-methylpyrazol-3-yl)oxolane-2-carboxamide
CID 120786012
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-methylfuran-2-carboxamide
CID 47047247
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-methyl-3-(methylamino)propanamide
CID 119732827
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 55776817
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
CID 120791324
(2S,5R)-5-(aminomethyl)-N-(1-benzylpyrazol-4-yl)oxolane-2-carboxamide
CID 120788956
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 55776337
3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120799454

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide (CID 120788298) is (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2ccnn2Cc2cccc(Br)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide?
The InChIKey is OSAJTSDCOFLMPC-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c17-12-3-1-2-11(8-12)10-21-15(6-7-19-21)20-16(22)14-5-4-13(9-18)23-14/h1-3,6-8,13-14H,4-5,9-10,18H2,(H,20,22)/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide has a molecular weight of 379.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 120788298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).